3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclobutylpyrazolo[1,5-a]pyrimidine-2-carboxamide

C18H16ClFN4O — CID 118686649

IUPAC3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclobutylpyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(Cl)c(F)cc1-c1c(C(=O)NC2CCC2)nn2cccnc12
InChIInChI=1S/C18H16ClFN4O/c1-10-8-13(19)14(20)9-12(10)15-16(18(25)22-11-4-2-5-11)23-24-7-3-6-21-17(15)24/h3,6-9,11H,2,4-5H2,1H3,(H,22,25)
InChIKeyRRVAPNRIQNPDEK-UHFFFAOYSA-N
MW358.80 g/mol
LogP3.78
Rot. Bonds3

About 3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclobutylpyrazolo[1,5-a]pyrimidine-2-carboxamide

3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclobutylpyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 118686649) has the molecular formula C18H16ClFN4O and a molecular weight of 358.80 g/mol. Its IUPAC name is 3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclobutylpyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclobutylpyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID118686649
Molecular FormulaC18H16ClFN4O
Molecular Weight358.80 g/mol
Exact Mass358.10
IUPAC Name3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclobutylpyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(Cl)c(F)cc1-c1c(C(=O)NC2CCC2)nn2cccnc12
InChIInChI=1S/C18H16ClFN4O/c1-10-8-13(19)14(20)9-12(10)15-16(18(25)22-11-4-2-5-11)23-24-7-3-6-21-17(15)24/h3,6-9,11H,2,4-5H2,1H3,(H,22,25)
InChIKeyRRVAPNRIQNPDEK-UHFFFAOYSA-N
XLogP3.78
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclobutylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclobutylpyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 118686649) is 3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclobutylpyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclobutylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclobutylpyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(Cl)c(F)cc1-c1c(C(=O)NC2CCC2)nn2cccnc12.
What is the InChIKey of 3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclobutylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is RRVAPNRIQNPDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O/c1-10-8-13(19)14(20)9-12(10)15-16(18(25)22-11-4-2-5-11)23-24-7-3-6-21-17(15)24/h3,6-9,11H,2,4-5H2,1H3,(H,22,25).
What are the key properties of 3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclobutylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclobutylpyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 358.80 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclobutylpyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 118686649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).