6-chloro-5-methyl-N-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C13H17ClN4O2 — CID 3522948

IUPAC6-chloro-5-methyl-N-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nc2c(C(=O)NCCC(C)C)c[nH]n2c(=O)c1Cl
InChIInChI=1S/C13H17ClN4O2/c1-7(2)4-5-15-12(19)9-6-16-18-11(9)17-8(3)10(14)13(18)20/h6-7,16H,4-5H2,1-3H3,(H,15,19)
InChIKeyPFUFRCJRKWANKG-UHFFFAOYSA-N
MW296.76 g/mol
LogP1.76
Rot. Bonds4

About 6-chloro-5-methyl-N-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

6-chloro-5-methyl-N-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 3522948) has the molecular formula C13H17ClN4O2 and a molecular weight of 296.76 g/mol. Its IUPAC name is 6-chloro-5-methyl-N-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-5-methyl-N-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID3522948
Molecular FormulaC13H17ClN4O2
Molecular Weight296.76 g/mol
Exact Mass296.10
IUPAC Name6-chloro-5-methyl-N-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nc2c(C(=O)NCCC(C)C)c[nH]n2c(=O)c1Cl
InChIInChI=1S/C13H17ClN4O2/c1-7(2)4-5-15-12(19)9-6-16-18-11(9)17-8(3)10(14)13(18)20/h6-7,16H,4-5H2,1-3H3,(H,15,19)
InChIKeyPFUFRCJRKWANKG-UHFFFAOYSA-N
XLogP1.76
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methyl-N-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 6-chloro-5-methyl-N-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 3522948) is 6-chloro-5-methyl-N-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 6-chloro-5-methyl-N-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 6-chloro-5-methyl-N-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nc2c(C(=O)NCCC(C)C)c[nH]n2c(=O)c1Cl.
What is the InChIKey of 6-chloro-5-methyl-N-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PFUFRCJRKWANKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2/c1-7(2)4-5-15-12(19)9-6-16-18-11(9)17-8(3)10(14)13(18)20/h6-7,16H,4-5H2,1-3H3,(H,15,19).
What are the key properties of 6-chloro-5-methyl-N-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
6-chloro-5-methyl-N-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 296.76 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methyl-N-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 3522948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).