6-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H22ClFN4O — CID 4114219

IUPAC6-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nc2c(C(=O)NC3CCCC3)cnn2c(C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C21H22ClFN4O/c1-12-15(10-16-18(22)8-5-9-19(16)23)13(2)27-20(25-12)17(11-24-27)21(28)26-14-6-3-4-7-14/h5,8-9,11,14H,3-4,6-7,10H2,1-2H3,(H,26,28)
InChIKeyNYIHVIYCPCWTGU-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.40
Rot. Bonds4

About 6-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

6-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 4114219) has the molecular formula C21H22ClFN4O and a molecular weight of 400.89 g/mol. Its IUPAC name is 6-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name6-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID4114219
Molecular FormulaC21H22ClFN4O
Molecular Weight400.89 g/mol
Exact Mass400.15
IUPAC Name6-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nc2c(C(=O)NC3CCCC3)cnn2c(C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C21H22ClFN4O/c1-12-15(10-16-18(22)8-5-9-19(16)23)13(2)27-20(25-12)17(11-24-27)21(28)26-14-6-3-4-7-14/h5,8-9,11,14H,3-4,6-7,10H2,1-2H3,(H,26,28)
InChIKeyNYIHVIYCPCWTGU-UHFFFAOYSA-N
XLogP4.40
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 6-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 4114219) is 6-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 6-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 6-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nc2c(C(=O)NC3CCCC3)cnn2c(C)c1Cc1c(F)cccc1Cl.
What is the InChIKey of 6-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is NYIHVIYCPCWTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O/c1-12-15(10-16-18(22)8-5-9-19(16)23)13(2)27-20(25-12)17(11-24-27)21(28)26-14-6-3-4-7-14/h5,8-9,11,14H,3-4,6-7,10H2,1-2H3,(H,26,28).
What are the key properties of 6-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
6-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 400.89 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 4114219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).