1-[5-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;2-(3,5-diphenylpyrazol-1-yl)-1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;methyl 3-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate

C109H104FN17O7S — CID 159497134

IUPAC1-[5-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;2-(3,5-diphenylpyrazol-1-yl)-1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;methyl 3-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
SMILESCC(C)NC(=O)Nc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccccc3)cc1-c1ccccc1)CC2.CC(C)c1ncc2c(n1)CCN(C(=O)Cn1nc(-c3ccccc3)cc1-c1ccccc1)C2.COC(=O)c1ccc2c(c1)CCN(C(=O)Cn1nc(-c3ccccc3)cc1-c1ccccc1)CC2.O=C(Cn1nc(-c2ccccc2)cc1-c1ccccc1)N1CCc2cc(F)ccc2C1
InChIInChI=1S/C29H27N3O3.C27H28N6O2S.C27H27N5O.C26H22FN3O/c1-35-29(34)25-13-12-21-14-16-31(17-15-24(21)18-25)28(33)20-32-27(23-10-6-3-7-11-23)19-26(30-32)22-8-4-2-5-9-22;1-18(2)28-26(35)30-27-29-21-13-14-32(16-24(21)36-27)25(34)17-33-23(20-11-7-4-8-12-20)15-22(31-33)19-9-5-3-6-10-19;1-19(2)27-28-16-22-17-31(14-13-23(22)29-27)26(33)18-32-25(21-11-7-4-8-12-21)15-24(30-32)20-9-5-3-6-10-20;27-23-12-11-22-17-29(14-13-21(22)15-23)26(31)18-30-25(20-9-5-2-6-10-20)16-24(28-30)19-7-3-1-4-8-19/h2-13,18-19H,14-17,20H2,1H3;3-12,15,18H,13-14,16-17H2,1-2H3,(H2,28,29,30,35);3-12,15-16,19H,13-14,17-18H2,1-2H3;1-12,15-16H,13-14,17-18H2
InChIKeyLYXRPOSIBVZWCV-UHFFFAOYSA-N
MW1815.21 g/mol
LogP19.08
Rot. Bonds20

About 1-[5-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;2-(3,5-diphenylpyrazol-1-yl)-1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;methyl 3-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate

1-[5-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;2-(3,5-diphenylpyrazol-1-yl)-1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;methyl 3-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate (PubChem CID 159497134) has the molecular formula C109H104FN17O7S and a molecular weight of 1815.21 g/mol. Its IUPAC name is 1-[5-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;2-(3,5-diphenylpyrazol-1-yl)-1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;methyl 3-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate.

Molecular Properties

Compound Name1-[5-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;2-(3,5-diphenylpyrazol-1-yl)-1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;methyl 3-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
PubChem CID159497134
Molecular FormulaC109H104FN17O7S
Molecular Weight1815.21 g/mol
Exact Mass1813.80
IUPAC Name1-[5-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;2-(3,5-diphenylpyrazol-1-yl)-1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;methyl 3-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
SMILESCC(C)NC(=O)Nc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccccc3)cc1-c1ccccc1)CC2.CC(C)c1ncc2c(n1)CCN(C(=O)Cn1nc(-c3ccccc3)cc1-c1ccccc1)C2.COC(=O)c1ccc2c(c1)CCN(C(=O)Cn1nc(-c3ccccc3)cc1-c1ccccc1)CC2.O=C(Cn1nc(-c2ccccc2)cc1-c1ccccc1)N1CCc2cc(F)ccc2C1
InChIInChI=1S/C29H27N3O3.C27H28N6O2S.C27H27N5O.C26H22FN3O/c1-35-29(34)25-13-12-21-14-16-31(17-15-24(21)18-25)28(33)20-32-27(23-10-6-3-7-11-23)19-26(30-32)22-8-4-2-5-9-22;1-18(2)28-26(35)30-27-29-21-13-14-32(16-24(21)36-27)25(34)17-33-23(20-11-7-4-8-12-20)15-22(31-33)19-9-5-3-6-10-19;1-19(2)27-28-16-22-17-31(14-13-23(22)29-27)26(33)18-32-25(21-11-7-4-8-12-21)15-24(30-32)20-9-5-3-6-10-20;27-23-12-11-22-17-29(14-13-21(22)15-23)26(31)18-30-25(20-9-5-2-6-10-20)16-24(28-30)19-7-3-1-4-8-19/h2-13,18-19H,14-17,20H2,1H3;3-12,15,18H,13-14,16-17H2,1-2H3,(H2,28,29,30,35);3-12,15-16,19H,13-14,17-18H2,1-2H3;1-12,15-16H,13-14,17-18H2
InChIKeyLYXRPOSIBVZWCV-UHFFFAOYSA-N
XLogP19.08
TPSA258.62 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms135
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001815.21
LogP ≤ 519.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Analyze 1-[5-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;2-(3,5-diphenylpyrazol-1-yl)-1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;methyl 3-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;2-(3,5-diphenylpyrazol-1-yl)-1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;methyl 3-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate?
The IUPAC name of 1-[5-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;2-(3,5-diphenylpyrazol-1-yl)-1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;methyl 3-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate (CID 159497134) is 1-[5-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;2-(3,5-diphenylpyrazol-1-yl)-1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;methyl 3-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate.
What is the SMILES notation for 1-[5-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;2-(3,5-diphenylpyrazol-1-yl)-1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;methyl 3-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate?
The canonical SMILES for 1-[5-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;2-(3,5-diphenylpyrazol-1-yl)-1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;methyl 3-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate is CC(C)NC(=O)Nc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccccc3)cc1-c1ccccc1)CC2.CC(C)c1ncc2c(n1)CCN(C(=O)Cn1nc(-c3ccccc3)cc1-c1ccccc1)C2.COC(=O)c1ccc2c(c1)CCN(C(=O)Cn1nc(-c3ccccc3)cc1-c1ccccc1)CC2.O=C(Cn1nc(-c2ccccc2)cc1-c1ccccc1)N1CCc2cc(F)ccc2C1.
What is the InChIKey of 1-[5-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;2-(3,5-diphenylpyrazol-1-yl)-1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;methyl 3-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate?
The InChIKey is LYXRPOSIBVZWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3.C27H28N6O2S.C27H27N5O.C26H22FN3O/c1-35-29(34)25-13-12-21-14-16-31(17-15-24(21)18-25)28(33)20-32-27(23-10-6-3-7-11-23)19-26(30-32)22-8-4-2-5-9-22;1-18(2)28-26(35)30-27-29-21-13-14-32(16-24(21)36-27)25(34)17-33-23(20-11-7-4-8-12-20)15-22(31-33)19-9-5-3-6-10-19;1-19(2)27-28-16-22-17-31(14-13-23(22)29-27)26(33)18-32-25(21-11-7-4-8-12-21)15-24(30-32)20-9-5-3-6-10-20;27-23-12-11-22-17-29(14-13-21(22)15-23)26(31)18-30-25(20-9-5-2-6-10-20)16-24(28-30)19-7-3-1-4-8-19/h2-13,18-19H,14-17,20H2,1H3;3-12,15,18H,13-14,16-17H2,1-2H3,(H2,28,29,30,35);3-12,15-16,19H,13-14,17-18H2,1-2H3;1-12,15-16H,13-14,17-18H2.
What are the key properties of 1-[5-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;2-(3,5-diphenylpyrazol-1-yl)-1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;methyl 3-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate?
1-[5-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;2-(3,5-diphenylpyrazol-1-yl)-1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;methyl 3-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate has a molecular weight of 1815.21 g/mol, XLogP of 19.08, 20 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;2-(3,5-diphenylpyrazol-1-yl)-1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;methyl 3-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate is sourced from PubChem (CID 159497134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).