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

C20H14Cl3F3N4O — CID 136772185

IUPAC(5R,7R)-3-chloro-N-(2,3-dichlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cccc(Cl)c1Cl)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F
InChIInChI=1S/C20H14Cl3F3N4O/c21-11-7-4-8-12(15(11)22)28-19(31)17-16(23)18-27-13(10-5-2-1-3-6-10)9-14(20(24,25)26)30(18)29-17/h1-8,13-14,27H,9H2,(H,28,31)/t13-,14-/m1/s1
InChIKeyVOPPDJNHXKCNNY-ZIAGYGMSSA-N
MW489.71 g/mol
LogP6.76
Rot. Bonds3

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

(5R,7R)-3-chloro-N-(2,3-dichlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 136772185) has the molecular formula C20H14Cl3F3N4O and a molecular weight of 489.71 g/mol. Its IUPAC name is (5R,7R)-3-chloro-N-(2,3-dichlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5R,7R)-3-chloro-N-(2,3-dichlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID136772185
Molecular FormulaC20H14Cl3F3N4O
Molecular Weight489.71 g/mol
Exact Mass488.02
IUPAC Name(5R,7R)-3-chloro-N-(2,3-dichlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cccc(Cl)c1Cl)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F
InChIInChI=1S/C20H14Cl3F3N4O/c21-11-7-4-8-12(15(11)22)28-19(31)17-16(23)18-27-13(10-5-2-1-3-6-10)9-14(20(24,25)26)30(18)29-17/h1-8,13-14,27H,9H2,(H,28,31)/t13-,14-/m1/s1
InChIKeyVOPPDJNHXKCNNY-ZIAGYGMSSA-N
XLogP6.76
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.71
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,7S)-3-chloro-N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126571
3-chloro-N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133669
5-(4-bromophenyl)-3-chloro-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3798830
(5R,7R)-3-chloro-5-(4-methoxyphenyl)-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1127789
(5R,7S)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136718816
(5R,7R)-3-chloro-5-(4-methoxyphenyl)-N-(2-methylsulfanylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013902
3-chloro-5-(4-methoxyphenyl)-N-(2-methylsulfanylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2884879
(5R,7S)-3-chloro-5-phenyl-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136833628
(5R,7R)-3-chloro-5-phenyl-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136833630
(5R,7R)-N-(1,3-benzodioxol-5-yl)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136780782
3-bromo-N-naphthalen-1-yl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133686
3-chloro-5-phenyl-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2884351

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-chloro-N-(2,3-dichlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5R,7R)-3-chloro-N-(2,3-dichlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 136772185) is (5R,7R)-3-chloro-N-(2,3-dichlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5R,7R)-3-chloro-N-(2,3-dichlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5R,7R)-3-chloro-N-(2,3-dichlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1cccc(Cl)c1Cl)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F.
What is the InChIKey of (5R,7R)-3-chloro-N-(2,3-dichlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is VOPPDJNHXKCNNY-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H14Cl3F3N4O/c21-11-7-4-8-12(15(11)22)28-19(31)17-16(23)18-27-13(10-5-2-1-3-6-10)9-14(20(24,25)26)30(18)29-17/h1-8,13-14,27H,9H2,(H,28,31)/t13-,14-/m1/s1.
What are the key properties of (5R,7R)-3-chloro-N-(2,3-dichlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5R,7R)-3-chloro-N-(2,3-dichlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 489.71 g/mol, XLogP of 6.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-chloro-N-(2,3-dichlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 136772185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).