7-(3,4-dichlorophenyl)-N,5-dimethyl-N-phenyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

C22H17Cl2F3N4O — CID 90757086

IUPAC7-(3,4-dichlorophenyl)-N,5-dimethyl-N-phenyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)N(C)c1ccccc1
InChIInChI=1S/C22H17Cl2F3N4O/c1-12-19(21(32)30(2)14-6-4-3-5-7-14)20(13-8-9-15(23)16(24)10-13)31-18(28-12)11-17(29-31)22(25,26)27/h3-11,19-20H,1-2H3
InChIKeyJSKSMESDFBVOJL-UHFFFAOYSA-N
MW481.31 g/mol
LogP6.18
Rot. Bonds3

About 7-(3,4-dichlorophenyl)-N,5-dimethyl-N-phenyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

7-(3,4-dichlorophenyl)-N,5-dimethyl-N-phenyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 90757086) has the molecular formula C22H17Cl2F3N4O and a molecular weight of 481.31 g/mol. Its IUPAC name is 7-(3,4-dichlorophenyl)-N,5-dimethyl-N-phenyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(3,4-dichlorophenyl)-N,5-dimethyl-N-phenyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID90757086
Molecular FormulaC22H17Cl2F3N4O
Molecular Weight481.31 g/mol
Exact Mass480.07
IUPAC Name7-(3,4-dichlorophenyl)-N,5-dimethyl-N-phenyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)N(C)c1ccccc1
InChIInChI=1S/C22H17Cl2F3N4O/c1-12-19(21(32)30(2)14-6-4-3-5-7-14)20(13-8-9-15(23)16(24)10-13)31-18(28-12)11-17(29-31)22(25,26)27/h3-11,19-20H,1-2H3
InChIKeyJSKSMESDFBVOJL-UHFFFAOYSA-N
XLogP6.18
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.31
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dichlorophenyl)-N,5-dimethyl-N-phenyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(3,4-dichlorophenyl)-N,5-dimethyl-N-phenyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 90757086) is 7-(3,4-dichlorophenyl)-N,5-dimethyl-N-phenyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(3,4-dichlorophenyl)-N,5-dimethyl-N-phenyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(3,4-dichlorophenyl)-N,5-dimethyl-N-phenyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide is CC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)N(C)c1ccccc1.
What is the InChIKey of 7-(3,4-dichlorophenyl)-N,5-dimethyl-N-phenyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is JSKSMESDFBVOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F3N4O/c1-12-19(21(32)30(2)14-6-4-3-5-7-14)20(13-8-9-15(23)16(24)10-13)31-18(28-12)11-17(29-31)22(25,26)27/h3-11,19-20H,1-2H3.
What are the key properties of 7-(3,4-dichlorophenyl)-N,5-dimethyl-N-phenyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
7-(3,4-dichlorophenyl)-N,5-dimethyl-N-phenyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 481.31 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dichlorophenyl)-N,5-dimethyl-N-phenyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 90757086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).