(5S,7S)-5-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C24H25F3N4O4 — CID 1126960

IUPAC(5S,7S)-5-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(OC)c(OC)c2)N3)cc1
InChIInChI=1S/C24H25F3N4O4/c1-33-16-7-4-14(5-8-16)13-28-23(32)18-12-22-29-17(11-21(24(25,26)27)31(22)30-18)15-6-9-19(34-2)20(10-15)35-3/h4-10,12,17,21,29H,11,13H2,1-3H3,(H,28,32)/t17-,21-/m0/s1
InChIKeyASOITJRWCUIJLV-UWJYYQICSA-N
MW490.48 g/mol
LogP4.50
Rot. Bonds7

About (5S,7S)-5-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5S,7S)-5-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1126960) has the molecular formula C24H25F3N4O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is (5S,7S)-5-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5S,7S)-5-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1126960
Molecular FormulaC24H25F3N4O4
Molecular Weight490.48 g/mol
Exact Mass490.18
IUPAC Name(5S,7S)-5-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(OC)c(OC)c2)N3)cc1
InChIInChI=1S/C24H25F3N4O4/c1-33-16-7-4-14(5-8-16)13-28-23(32)18-12-22-29-17(11-21(24(25,26)27)31(22)30-18)15-6-9-19(34-2)20(10-15)35-3/h4-10,12,17,21,29H,11,13H2,1-3H3,(H,28,32)/t17-,21-/m0/s1
InChIKeyASOITJRWCUIJLV-UWJYYQICSA-N
XLogP4.50
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133809
(5S,7R)-N-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136852956
(5R,7R)-N-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136726970
(5S,7S)-5-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1165176
(5S,7S)-5-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1013245
(5S,7R)-N-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1259045
(5R,7S)-N-(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853509
(5S,7S)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2167025
5-(4-methoxyphenyl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3827987
(5S,7S)-N,5-bis(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135878988
N-(3-chloro-4-methylphenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4608746
(5S,7S)-5-(3,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853515

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5S,7S)-5-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1126960) is (5S,7S)-5-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5S,7S)-5-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5S,7S)-5-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(CNC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(OC)c(OC)c2)N3)cc1.
What is the InChIKey of (5S,7S)-5-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is ASOITJRWCUIJLV-UWJYYQICSA-N. The full InChI is InChI=1S/C24H25F3N4O4/c1-33-16-7-4-14(5-8-16)13-28-23(32)18-12-22-29-17(11-21(24(25,26)27)31(22)30-18)15-6-9-19(34-2)20(10-15)35-3/h4-10,12,17,21,29H,11,13H2,1-3H3,(H,28,32)/t17-,21-/m0/s1.
What are the key properties of (5S,7S)-5-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5S,7S)-5-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 490.48 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1126960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).