5-(4-chlorophenyl)-N-[3-(2-cyanoethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C23H19ClF3N5O — CID 3625075

IUPAC5-(4-chlorophenyl)-N-[3-(2-cyanoethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESN#CCCc1cccc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc(Cl)cc2)N3)c1
InChIInChI=1S/C23H19ClF3N5O/c24-16-8-6-15(7-9-16)18-12-20(23(25,26)27)32-21(30-18)13-19(31-32)22(33)29-17-5-1-3-14(11-17)4-2-10-28/h1,3,5-9,11,13,18,20,30H,2,4,12H2,(H,29,33)
InChIKeyCPIHLUQCTGSBTK-UHFFFAOYSA-N
MW473.89 g/mol
LogP5.91
Rot. Bonds5

About 5-(4-chlorophenyl)-N-[3-(2-cyanoethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

5-(4-chlorophenyl)-N-[3-(2-cyanoethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3625075) has the molecular formula C23H19ClF3N5O and a molecular weight of 473.89 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[3-(2-cyanoethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[3-(2-cyanoethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3625075
Molecular FormulaC23H19ClF3N5O
Molecular Weight473.89 g/mol
Exact Mass473.12
IUPAC Name5-(4-chlorophenyl)-N-[3-(2-cyanoethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESN#CCCc1cccc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc(Cl)cc2)N3)c1
InChIInChI=1S/C23H19ClF3N5O/c24-16-8-6-15(7-9-16)18-12-20(23(25,26)27)32-21(30-18)13-19(31-32)22(33)29-17-5-1-3-14(11-17)4-2-10-28/h1,3,5-9,11,13,18,20,30H,2,4,12H2,(H,29,33)
InChIKeyCPIHLUQCTGSBTK-UHFFFAOYSA-N
XLogP5.91
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.89
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Chlorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983718
N-(2,4-difluorophenyl)-9-(trifluoromethyl)-4,4a,5,6,7,8,8a,9-octahydropyrazolo[5,1-b]quinazoline-2-carboxamide
CID 2981585
5-cyclopropyl-N-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3200320
US9447106, 134a (peak 1)
CID 137228124
N-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 659612
[5-(4-Chloro-phenyl)-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimid
CID 3134058
3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 644416
5-cyclopropyl-N-(4-fluorobenzyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 5101270
[5-(4-Methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl](4-phenylpiperazin-1-yl)methanone
CID 2884040
2-(4-Chloro-3-fluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983695
2-[4-Chloro-3-(trifluoromethyl)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983726
2-(3-Chloro-4,5-difluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983743

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[3-(2-cyanoethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[3-(2-cyanoethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3625075) is 5-(4-chlorophenyl)-N-[3-(2-cyanoethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[3-(2-cyanoethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[3-(2-cyanoethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is N#CCCc1cccc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc(Cl)cc2)N3)c1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[3-(2-cyanoethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is CPIHLUQCTGSBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5O/c24-16-8-6-15(7-9-16)18-12-20(23(25,26)27)32-21(30-18)13-19(31-32)22(33)29-17-5-1-3-14(11-17)4-2-10-28/h1,3,5-9,11,13,18,20,30H,2,4,12H2,(H,29,33).
What are the key properties of 5-(4-chlorophenyl)-N-[3-(2-cyanoethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(4-chlorophenyl)-N-[3-(2-cyanoethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 473.89 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[3-(2-cyanoethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3625075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).