propan-2-yl 2-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H28N6O3S — CID 19468699

IUPACpropan-2-yl 2-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCn1ncc(-c2ccnc3cc(C(=O)Nc4sc5c(c4C(=O)OC(C)C)CCCC5)nn23)c1C
InChIInChI=1S/C25H28N6O3S/c1-5-30-15(4)17(13-27-30)19-10-11-26-21-12-18(29-31(19)21)23(32)28-24-22(25(33)34-14(2)3)16-8-6-7-9-20(16)35-24/h10-14H,5-9H2,1-4H3,(H,28,32)
InChIKeyGJEZGYKLNUWHJV-UHFFFAOYSA-N
MW492.61 g/mol
LogP4.68
Rot. Bonds6

About propan-2-yl 2-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19468699) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is propan-2-yl 2-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19468699
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC Namepropan-2-yl 2-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCn1ncc(-c2ccnc3cc(C(=O)Nc4sc5c(c4C(=O)OC(C)C)CCCC5)nn23)c1C
InChIInChI=1S/C25H28N6O3S/c1-5-30-15(4)17(13-27-30)19-10-11-26-21-12-18(29-31(19)21)23(32)28-24-22(25(33)34-14(2)3)16-8-6-7-9-20(16)35-24/h10-14H,5-9H2,1-4H3,(H,28,32)
InChIKeyGJEZGYKLNUWHJV-UHFFFAOYSA-N
XLogP4.68
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze propan-2-yl 2-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

2-O-methyl 4-O-propyl 5-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19468716
propan-2-yl 2-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19453874
N-cyclohexyl-7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468763
ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2243169
butan-2-yl 2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19279632
methyl 2-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]acetate
CID 19414314
ethyl 1-methyl-5-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]pyrazole-3-carboxylate
CID 4765151
propan-2-yl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3122968
N-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19414430
7-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-sulfanylethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468755
butan-2-yl 2-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19455515
7-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19581526

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19468699) is propan-2-yl 2-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCn1ncc(-c2ccnc3cc(C(=O)Nc4sc5c(c4C(=O)OC(C)C)CCCC5)nn23)c1C.
What is the InChIKey of propan-2-yl 2-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is GJEZGYKLNUWHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-5-30-15(4)17(13-27-30)19-10-11-26-21-12-18(29-31(19)21)23(32)28-24-22(25(33)34-14(2)3)16-8-6-7-9-20(16)35-24/h10-14H,5-9H2,1-4H3,(H,28,32).
What are the key properties of propan-2-yl 2-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 492.61 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19468699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).