3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C25H18ClF3N6O2 — CID 1019733

IUPAC3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1c(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H18ClF3N6O2/c1-14-20(24(37)35(33(14)2)16-11-7-4-8-12-16)31-23(36)21-19(26)22-30-17(15-9-5-3-6-10-15)13-18(25(27,28)29)34(22)32-21/h3-13H,1-2H3,(H,31,36)
InChIKeyVTXNAZPODCBDAF-UHFFFAOYSA-N
MW526.91 g/mol
LogP5.12
Rot. Bonds4

About 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1019733) has the molecular formula C25H18ClF3N6O2 and a molecular weight of 526.91 g/mol. Its IUPAC name is 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1019733
Molecular FormulaC25H18ClF3N6O2
Molecular Weight526.91 g/mol
Exact Mass526.11
IUPAC Name3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1c(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H18ClF3N6O2/c1-14-20(24(37)35(33(14)2)16-11-7-4-8-12-16)31-23(36)21-19(26)22-30-17(15-9-5-3-6-10-15)13-18(25(27,28)29)34(22)32-21/h3-13H,1-2H3,(H,31,36)
InChIKeyVTXNAZPODCBDAF-UHFFFAOYSA-N
XLogP5.12
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.91
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1019733) is 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1c(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is VTXNAZPODCBDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N6O2/c1-14-20(24(37)35(33(14)2)16-11-7-4-8-12-16)31-23(36)21-19(26)22-30-17(15-9-5-3-6-10-15)13-18(25(27,28)29)34(22)32-21/h3-13H,1-2H3,(H,31,36).
What are the key properties of 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 526.91 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1019733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).