6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H24ClFN4O — CID 4114223

IUPAC6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nc2c(C(=O)NCCC(C)C)cnn2c(C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C21H24ClFN4O/c1-12(2)8-9-24-21(28)17-11-25-27-14(4)15(13(3)26-20(17)27)10-16-18(22)6-5-7-19(16)23/h5-7,11-12H,8-10H2,1-4H3,(H,24,28)
InChIKeyMZCGLRKTRWUZFR-UHFFFAOYSA-N
MW402.90 g/mol
LogP4.51
Rot. Bonds6

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

6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 4114223) has the molecular formula C21H24ClFN4O and a molecular weight of 402.90 g/mol. Its IUPAC name is 6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID4114223
Molecular FormulaC21H24ClFN4O
Molecular Weight402.90 g/mol
Exact Mass402.16
IUPAC Name6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nc2c(C(=O)NCCC(C)C)cnn2c(C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C21H24ClFN4O/c1-12(2)8-9-24-21(28)17-11-25-27-14(4)15(13(3)26-20(17)27)10-16-18(22)6-5-7-19(16)23/h5-7,11-12H,8-10H2,1-4H3,(H,24,28)
InChIKeyMZCGLRKTRWUZFR-UHFFFAOYSA-N
XLogP4.51
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.51
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]-5,7-dimethyl-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 4114223) is 6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nc2c(C(=O)NCCC(C)C)cnn2c(C)c1Cc1c(F)cccc1Cl.
What is the InChIKey of 6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MZCGLRKTRWUZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O/c1-12(2)8-9-24-21(28)17-11-25-27-14(4)15(13(3)26-20(17)27)10-16-18(22)6-5-7-19(16)23/h5-7,11-12H,8-10H2,1-4H3,(H,24,28).
What are the key properties of 6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 402.90 g/mol, XLogP of 4.51, 6 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]-5,7-dimethyl-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 4114223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).