3-ethyl-1-[[1-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-propan-2-ylurea

C27H34FN5O2 — CID 42872576

IUPAC3-ethyl-1-[[1-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-propan-2-ylurea
SMILESCCNC(=O)N(Cc1nn(-c2ccc(F)cc2)c2c1CN(Cc1ccc(OC)cc1)CC2)C(C)C
InChIInChI=1S/C27H34FN5O2/c1-5-29-27(34)32(19(2)3)18-25-24-17-31(16-20-6-12-23(35-4)13-7-20)15-14-26(24)33(30-25)22-10-8-21(28)9-11-22/h6-13,19H,5,14-18H2,1-4H3,(H,29,34)
InChIKeyJLNVPAWHTIKOMK-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.52
Rot. Bonds8

About 3-ethyl-1-[[1-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-propan-2-ylurea

3-ethyl-1-[[1-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-propan-2-ylurea (PubChem CID 42872576) has the molecular formula C27H34FN5O2 and a molecular weight of 479.60 g/mol. Its IUPAC name is 3-ethyl-1-[[1-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-propan-2-ylurea.

Molecular Properties

Compound Name3-ethyl-1-[[1-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-propan-2-ylurea
PubChem CID42872576
Molecular FormulaC27H34FN5O2
Molecular Weight479.60 g/mol
Exact Mass479.27
IUPAC Name3-ethyl-1-[[1-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-propan-2-ylurea
SMILESCCNC(=O)N(Cc1nn(-c2ccc(F)cc2)c2c1CN(Cc1ccc(OC)cc1)CC2)C(C)C
InChIInChI=1S/C27H34FN5O2/c1-5-29-27(34)32(19(2)3)18-25-24-17-31(16-20-6-12-23(35-4)13-7-20)15-14-26(24)33(30-25)22-10-8-21(28)9-11-22/h6-13,19H,5,14-18H2,1-4H3,(H,29,34)
InChIKeyJLNVPAWHTIKOMK-UHFFFAOYSA-N
XLogP4.52
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-N-[[1-(4-fluorophenyl)-5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-2-methoxyacetamide
CID 42801915
N-ethyl-2,6-difluoro-N-[[5-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]benzamide
CID 46074420
1-ethyl-3-(4-methoxyphenyl)-1-[[5-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]urea
CID 46074426
N-cyclopropyl-2-methoxy-N-[[5-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]benzamide
CID 42872572
N-ethyl-N-[[5-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-nitrobenzamide
CID 42872644
N-[[5-[(4-fluorophenyl)methyl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-(2-methylpropyl)methanesulfonamide
CID 42872679
N-[[5-benzyl-1-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-cyclopropyl-2-(4-methoxyphenyl)acetamide
CID 42871700
N-[(5-ethyl-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-4-methoxy-N-(2-methylpropyl)benzamide
CID 46074332
1-[[5-[(4-fluorophenyl)methyl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl-(2-methylpropyl)amino]-3-methylbutan-2-ol
CID 42801955
3-cyclohexyl-1-[[5-[(4-fluorophenyl)methyl]-1-(2-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-methylurea
CID 42871811
N-[(5-benzyl-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-N-ethylacetamide
CID 42808543
N-cyclopropyl-N-[[5-[(4-fluorophenyl)methyl]-1-(2-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]thiophene-2-carboxamide
CID 42872565

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[[1-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-propan-2-ylurea?
The IUPAC name of 3-ethyl-1-[[1-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-propan-2-ylurea (CID 42872576) is 3-ethyl-1-[[1-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-propan-2-ylurea.
What is the SMILES notation for 3-ethyl-1-[[1-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-propan-2-ylurea?
The canonical SMILES for 3-ethyl-1-[[1-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-propan-2-ylurea is CCNC(=O)N(Cc1nn(-c2ccc(F)cc2)c2c1CN(Cc1ccc(OC)cc1)CC2)C(C)C.
What is the InChIKey of 3-ethyl-1-[[1-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-propan-2-ylurea?
The InChIKey is JLNVPAWHTIKOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O2/c1-5-29-27(34)32(19(2)3)18-25-24-17-31(16-20-6-12-23(35-4)13-7-20)15-14-26(24)33(30-25)22-10-8-21(28)9-11-22/h6-13,19H,5,14-18H2,1-4H3,(H,29,34).
What are the key properties of 3-ethyl-1-[[1-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-propan-2-ylurea?
3-ethyl-1-[[1-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-propan-2-ylurea has a molecular weight of 479.60 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[[1-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-propan-2-ylurea is sourced from PubChem (CID 42872576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).