5-chloro-3-methyl-1-(7H-purin-6-yl)pyrazole-4-carboxylic acid

C10H7ClN6O2 — CID 55207679

IUPAC5-chloro-3-methyl-1-(7H-purin-6-yl)pyrazole-4-carboxylic acid
SMILESCc1nn(-c2ncnc3nc[nH]c23)c(Cl)c1C(=O)O
InChIInChI=1S/C10H7ClN6O2/c1-4-5(10(18)19)7(11)17(16-4)9-6-8(13-2-12-6)14-3-15-9/h2-3H,1H3,(H,18,19)(H,12,13,14,15)
InChIKeyQGSHGUZMELQYME-UHFFFAOYSA-N
MW278.66 g/mol
LogP1.20
Rot. Bonds2

About 5-chloro-3-methyl-1-(7H-purin-6-yl)pyrazole-4-carboxylic acid

5-chloro-3-methyl-1-(7H-purin-6-yl)pyrazole-4-carboxylic acid (PubChem CID 55207679) has the molecular formula C10H7ClN6O2 and a molecular weight of 278.66 g/mol. Its IUPAC name is 5-chloro-3-methyl-1-(7H-purin-6-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-methyl-1-(7H-purin-6-yl)pyrazole-4-carboxylic acid
PubChem CID55207679
Molecular FormulaC10H7ClN6O2
Molecular Weight278.66 g/mol
Exact Mass278.03
IUPAC Name5-chloro-3-methyl-1-(7H-purin-6-yl)pyrazole-4-carboxylic acid
SMILESCc1nn(-c2ncnc3nc[nH]c23)c(Cl)c1C(=O)O
InChIInChI=1S/C10H7ClN6O2/c1-4-5(10(18)19)7(11)17(16-4)9-6-8(13-2-12-6)14-3-15-9/h2-3H,1H3,(H,18,19)(H,12,13,14,15)
InChIKeyQGSHGUZMELQYME-UHFFFAOYSA-N
XLogP1.20
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.66
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-1-(7H-purin-6-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-3-methyl-1-(7H-purin-6-yl)pyrazole-4-carboxylic acid (CID 55207679) is 5-chloro-3-methyl-1-(7H-purin-6-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-3-methyl-1-(7H-purin-6-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-3-methyl-1-(7H-purin-6-yl)pyrazole-4-carboxylic acid is Cc1nn(-c2ncnc3nc[nH]c23)c(Cl)c1C(=O)O.
What is the InChIKey of 5-chloro-3-methyl-1-(7H-purin-6-yl)pyrazole-4-carboxylic acid?
The InChIKey is QGSHGUZMELQYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN6O2/c1-4-5(10(18)19)7(11)17(16-4)9-6-8(13-2-12-6)14-3-15-9/h2-3H,1H3,(H,18,19)(H,12,13,14,15).
What are the key properties of 5-chloro-3-methyl-1-(7H-purin-6-yl)pyrazole-4-carboxylic acid?
5-chloro-3-methyl-1-(7H-purin-6-yl)pyrazole-4-carboxylic acid has a molecular weight of 278.66 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-1-(7H-purin-6-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 55207679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).