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

C22H17Cl2F3N4O3S — CID 91031514

IUPACN-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-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)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H17Cl2F3N4O3S/c1-12-19(21(32)30(2)35(33,34)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
InChIKeyRNVPFNSHSQBCLF-UHFFFAOYSA-N
MW545.37 g/mol
LogP5.37
Rot. Bonds4

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

N-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 91031514) has the molecular formula C22H17Cl2F3N4O3S and a molecular weight of 545.37 g/mol. Its IUPAC name is N-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID91031514
Molecular FormulaC22H17Cl2F3N4O3S
Molecular Weight545.37 g/mol
Exact Mass544.04
IUPAC NameN-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-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)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H17Cl2F3N4O3S/c1-12-19(21(32)30(2)35(33,34)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
InChIKeyRNVPFNSHSQBCLF-UHFFFAOYSA-N
XLogP5.37
TPSA84.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.37
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 91031514) is N-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-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)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is RNVPFNSHSQBCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F3N4O3S/c1-12-19(21(32)30(2)35(33,34)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 N-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 545.37 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 91031514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).