N-(cyclopropylmethyl)-5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxamide;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid

C28H21N7O5S2 — CID 160611307

IUPACN-(cyclopropylmethyl)-5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxamide;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid
SMILESO=Cc1cnn2ccc(-c3ccc(C(=O)NCC4CC4)s3)nc12.O=Cc1cnn2ccc(-c3ccc(C(=O)O)s3)nc12
InChIInChI=1S/C16H14N4O2S.C12H7N3O3S/c21-9-11-8-18-20-6-5-12(19-15(11)20)13-3-4-14(23-13)16(22)17-7-10-1-2-10;16-6-7-5-13-15-4-3-8(14-11(7)15)9-1-2-10(19-9)12(17)18/h3-6,8-10H,1-2,7H2,(H,17,22);1-6H,(H,17,18)
InChIKeyRFNDCXBZZDOGQO-UHFFFAOYSA-N
MW599.65 g/mol
LogP4.38
Rot. Bonds8

About N-(cyclopropylmethyl)-5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxamide;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid

N-(cyclopropylmethyl)-5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxamide;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid (PubChem CID 160611307) has the molecular formula C28H21N7O5S2 and a molecular weight of 599.65 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxamide;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxamide;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid
PubChem CID160611307
Molecular FormulaC28H21N7O5S2
Molecular Weight599.65 g/mol
Exact Mass599.10
IUPAC NameN-(cyclopropylmethyl)-5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxamide;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid
SMILESO=Cc1cnn2ccc(-c3ccc(C(=O)NCC4CC4)s3)nc12.O=Cc1cnn2ccc(-c3ccc(C(=O)O)s3)nc12
InChIInChI=1S/C16H14N4O2S.C12H7N3O3S/c21-9-11-8-18-20-6-5-12(19-15(11)20)13-3-4-14(23-13)16(22)17-7-10-1-2-10;16-6-7-5-13-15-4-3-8(14-11(7)15)9-1-2-10(19-9)12(17)18/h3-6,8-10H,1-2,7H2,(H,17,22);1-6H,(H,17,18)
InChIKeyRFNDCXBZZDOGQO-UHFFFAOYSA-N
XLogP4.38
TPSA160.92 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.65
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-(5-Methylthiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600936
3-[(4-Methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid
CID 25160077
3-[2,2-Difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid
CID 25160078
5-[5-[2-[6-(Fluoromethyl)-2-pyridinyl]ethynyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 68609979
2-Ethyl-7-[3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 69191870
3-[(4-Methylcyclohexanecarbonyl)-tetrahydrofuran-3-yl-amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
CID 24944836
5-[4-(7-Aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-tetrahydropyran-4-yl-amino]thiophene-2-carboxylic acid
CID 24944838
5-[4-(7-Aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 24944920
3-[(4-Methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(6-pyrazolo[1,5-a]pyrimidin-2-yl-3-pyridinyl)thiophene-2-carboxylic acid
CID 23627260
3-[Cyclopropylmethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
CID 23627261
3-[(4-Methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid
CID 23627262
3-[Ethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
CID 23627376

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxamide;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid?
The IUPAC name of N-(cyclopropylmethyl)-5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxamide;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid (CID 160611307) is N-(cyclopropylmethyl)-5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxamide;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for N-(cyclopropylmethyl)-5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxamide;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid?
The canonical SMILES for N-(cyclopropylmethyl)-5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxamide;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid is O=Cc1cnn2ccc(-c3ccc(C(=O)NCC4CC4)s3)nc12.O=Cc1cnn2ccc(-c3ccc(C(=O)O)s3)nc12.
What is the InChIKey of N-(cyclopropylmethyl)-5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxamide;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid?
The InChIKey is RFNDCXBZZDOGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S.C12H7N3O3S/c21-9-11-8-18-20-6-5-12(19-15(11)20)13-3-4-14(23-13)16(22)17-7-10-1-2-10;16-6-7-5-13-15-4-3-8(14-11(7)15)9-1-2-10(19-9)12(17)18/h3-6,8-10H,1-2,7H2,(H,17,22);1-6H,(H,17,18).
What are the key properties of N-(cyclopropylmethyl)-5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxamide;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid?
N-(cyclopropylmethyl)-5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxamide;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid has a molecular weight of 599.65 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxamide;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 160611307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).