7-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

C21H19N5O5S — CID 54383718

IUPAC7-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)O)cnc3cc(C)nn23)cc1
InChIInChI=1S/C21H19N5O5S/c1-14-10-19-23-12-18(21(27)28)20(26(19)24-14)25(13-15-4-3-9-22-11-15)32(29,30)17-7-5-16(31-2)6-8-17/h3-12H,13H2,1-2H3,(H,27,28)
InChIKeyVBTIUBCPZZDLBH-UHFFFAOYSA-N
MW453.48 g/mol
LogP2.54
Rot. Bonds7

About 7-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

7-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 54383718) has the molecular formula C21H19N5O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is 7-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name7-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID54383718
Molecular FormulaC21H19N5O5S
Molecular Weight453.48 g/mol
Exact Mass453.11
IUPAC Name7-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)O)cnc3cc(C)nn23)cc1
InChIInChI=1S/C21H19N5O5S/c1-14-10-19-23-12-18(21(27)28)20(26(19)24-14)25(13-15-4-3-9-22-11-15)32(29,30)17-7-5-16(31-2)6-8-17/h3-12H,13H2,1-2H3,(H,27,28)
InChIKeyVBTIUBCPZZDLBH-UHFFFAOYSA-N
XLogP2.54
TPSA126.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid
CID 54403109
4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 18549761
3-tert-butyl-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 18549774
3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid
CID 21310948
methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoate
CID 70055629
4-methoxy-N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360449
hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-phenylquinoline-3-carboxylic acid
CID 70072848
N-hydroxy-1-(2-methoxyphenyl)-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 10120813
hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[3-(trifluoromethyl)phenyl]benzoic acid;hydrochloride
CID 70127725
ethyl 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate
CID 22322122
4-methoxy-N-(1-methyl-3-phenylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 141009707
methyl 5-(5-chlorothiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoate
CID 70055239

Frequently Asked Questions

What is the IUPAC name of 7-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 7-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 54383718) is 7-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 7-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 7-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid is COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)O)cnc3cc(C)nn23)cc1.
What is the InChIKey of 7-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is VBTIUBCPZZDLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5S/c1-14-10-19-23-12-18(21(27)28)20(26(19)24-14)25(13-15-4-3-9-22-11-15)32(29,30)17-7-5-16(31-2)6-8-17/h3-12H,13H2,1-2H3,(H,27,28).
What are the key properties of 7-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
7-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 453.48 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 54383718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).