5-(4-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H18ClF3N6O — CID 993657

IUPAC5-(4-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1nn(C)cc1CN(C)C(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H18ClF3N6O/c1-12-14(11-30(3)27-12)10-29(2)20(32)17-9-19-26-16(13-4-6-15(22)7-5-13)8-18(21(23,24)25)31(19)28-17/h4-9,11H,10H2,1-3H3
InChIKeyWKEDRUYMPCCRMF-UHFFFAOYSA-N
MW462.86 g/mol
LogP4.38
Rot. Bonds4

About 5-(4-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

5-(4-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 993657) has the molecular formula C21H18ClF3N6O and a molecular weight of 462.86 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID993657
Molecular FormulaC21H18ClF3N6O
Molecular Weight462.86 g/mol
Exact Mass462.12
IUPAC Name5-(4-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1nn(C)cc1CN(C)C(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H18ClF3N6O/c1-12-14(11-30(3)27-12)10-29(2)20(32)17-9-19-26-16(13-4-6-15(22)7-5-13)8-18(21(23,24)25)31(19)28-17/h4-9,11H,10H2,1-3H3
InChIKeyWKEDRUYMPCCRMF-UHFFFAOYSA-N
XLogP4.38
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.86
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 993657) is 5-(4-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1nn(C)cc1CN(C)C(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is WKEDRUYMPCCRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N6O/c1-12-14(11-30(3)27-12)10-29(2)20(32)17-9-19-26-16(13-4-6-15(22)7-5-13)8-18(21(23,24)25)31(19)28-17/h4-9,11H,10H2,1-3H3.
What are the key properties of 5-(4-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(4-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 462.86 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 993657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).