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

C17H17Cl2F3N4O — CID 1013737

IUPAC(5S,7R)-5-(3,4-dichlorophenyl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC(C)NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2
InChIInChI=1S/C17H17Cl2F3N4O/c1-8(2)23-16(27)13-7-15-24-12(9-3-4-10(18)11(19)5-9)6-14(17(20,21)22)26(15)25-13/h3-5,7-8,12,14,24H,6H2,1-2H3,(H,23,27)/t12-,14+/m0/s1
InChIKeyFYVPFNWDTUUMHG-GXTWGEPZSA-N
MW421.25 g/mol
LogP4.99
Rot. Bonds3

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

(5S,7R)-5-(3,4-dichlorophenyl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1013737) has the molecular formula C17H17Cl2F3N4O and a molecular weight of 421.25 g/mol. Its IUPAC name is (5S,7R)-5-(3,4-dichlorophenyl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5S,7R)-5-(3,4-dichlorophenyl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1013737
Molecular FormulaC17H17Cl2F3N4O
Molecular Weight421.25 g/mol
Exact Mass420.07
IUPAC Name(5S,7R)-5-(3,4-dichlorophenyl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC(C)NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2
InChIInChI=1S/C17H17Cl2F3N4O/c1-8(2)23-16(27)13-7-15-24-12(9-3-4-10(18)11(19)5-9)6-14(17(20,21)22)26(15)25-13/h3-5,7-8,12,14,24H,6H2,1-2H3,(H,23,27)/t12-,14+/m0/s1
InChIKeyFYVPFNWDTUUMHG-GXTWGEPZSA-N
XLogP4.99
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,7S)-5-(3,4-dichlorophenyl)-N-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013615
5-(4-methoxyphenyl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3827987
5-phenyl-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2973842
(5S,7R)-5-(3,4-dichlorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2266482
5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133897
N-(2,4-dichlorophenyl)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3727643
(5R,7R)-N-benzyl-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1127650
azepan-1-yl-[(5R,7R)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 1042222
[(5R,7S)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1127653
(5R,7R)-5-(3,4-dichlorophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1014060
(5R,7R)-5-(furan-2-yl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 822214
[(5S,7R)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 136742950

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-(3,4-dichlorophenyl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5S,7R)-5-(3,4-dichlorophenyl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1013737) is (5S,7R)-5-(3,4-dichlorophenyl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5S,7R)-5-(3,4-dichlorophenyl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5S,7R)-5-(3,4-dichlorophenyl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is CC(C)NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2.
What is the InChIKey of (5S,7R)-5-(3,4-dichlorophenyl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is FYVPFNWDTUUMHG-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H17Cl2F3N4O/c1-8(2)23-16(27)13-7-15-24-12(9-3-4-10(18)11(19)5-9)6-14(17(20,21)22)26(15)25-13/h3-5,7-8,12,14,24H,6H2,1-2H3,(H,23,27)/t12-,14+/m0/s1.
What are the key properties of (5S,7R)-5-(3,4-dichlorophenyl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5S,7R)-5-(3,4-dichlorophenyl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 421.25 g/mol, XLogP of 4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5-(3,4-dichlorophenyl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1013737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).