7-(3-cyanoanilino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

C15H11N5O2S — CID 21034607

IUPAC7-(3-cyanoanilino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCSc1nc2ccnn2c(Nc2cccc(C#N)c2)c1C(=O)O
InChIInChI=1S/C15H11N5O2S/c1-23-14-12(15(21)22)13(20-11(19-14)5-6-17-20)18-10-4-2-3-9(7-10)8-16/h2-7,18H,1H3,(H,21,22)
InChIKeyMFVJOKYGKDVRAW-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.76
Rot. Bonds4

About 7-(3-cyanoanilino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

7-(3-cyanoanilino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 21034607) has the molecular formula C15H11N5O2S and a molecular weight of 325.35 g/mol. Its IUPAC name is 7-(3-cyanoanilino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name7-(3-cyanoanilino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID21034607
Molecular FormulaC15H11N5O2S
Molecular Weight325.35 g/mol
Exact Mass325.06
IUPAC Name7-(3-cyanoanilino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCSc1nc2ccnn2c(Nc2cccc(C#N)c2)c1C(=O)O
InChIInChI=1S/C15H11N5O2S/c1-23-14-12(15(21)22)13(20-11(19-14)5-6-17-20)18-10-4-2-3-9(7-10)8-16/h2-7,18H,1H3,(H,21,22)
InChIKeyMFVJOKYGKDVRAW-UHFFFAOYSA-N
XLogP2.76
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-(3-cyanoanilino)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 21034608
3-(3-cyanoanilino)-6-methylpyridine-2-carboxylic acid
CID 69235478
2-amino-6-(3-cyanoanilino)-3-fluorobenzoic acid
CID 83215886
N-(3-cyanophenyl)-7-cyclopropylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 53040964
S-methyl N-(3-cyanophenyl)carbamothioate
CID 134122988
4-(3-cyanoanilino)-N-phenylpyridine-2-carboxamide
CID 109218825
3-[[4-methyl-6-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzonitrile
CID 109324521
[2-(3-cyanoanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 43047019
6-(3-cyanoanilino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849978
3-[[6-(3-methyloxetane-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile
CID 57388989
5-[(3-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630638
1-(3-cyanophenyl)-3-pyridin-4-ylurea
CID 110706525

Frequently Asked Questions

What is the IUPAC name of 7-(3-cyanoanilino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 7-(3-cyanoanilino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 21034607) is 7-(3-cyanoanilino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 7-(3-cyanoanilino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 7-(3-cyanoanilino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid is CSc1nc2ccnn2c(Nc2cccc(C#N)c2)c1C(=O)O.
What is the InChIKey of 7-(3-cyanoanilino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is MFVJOKYGKDVRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O2S/c1-23-14-12(15(21)22)13(20-11(19-14)5-6-17-20)18-10-4-2-3-9(7-10)8-16/h2-7,18H,1H3,(H,21,22).
What are the key properties of 7-(3-cyanoanilino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
7-(3-cyanoanilino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 325.35 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-cyanoanilino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 21034607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).