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

C24H25F3N4O5 — CID 997008

IUPAC(5S,7S)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(OC)c(OC)c(OC)c4)c3N2)c1
InChIInChI=1S/C24H25F3N4O5/c1-33-15-7-5-6-13(8-15)17-11-20(24(25,26)27)31-22(30-17)16(12-28-31)23(32)29-14-9-18(34-2)21(36-4)19(10-14)35-3/h5-10,12,17,20,30H,11H2,1-4H3,(H,29,32)/t17-,20-/m0/s1
InChIKeyZBJCYSAYRUNMIF-PXNSSMCTSA-N
MW506.48 g/mol
LogP4.83
Rot. Bonds7

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

(5S,7S)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 997008) has the molecular formula C24H25F3N4O5 and a molecular weight of 506.48 g/mol. Its IUPAC name is (5S,7S)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(5S,7S)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID997008
Molecular FormulaC24H25F3N4O5
Molecular Weight506.48 g/mol
Exact Mass506.18
IUPAC Name(5S,7S)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(OC)c(OC)c(OC)c4)c3N2)c1
InChIInChI=1S/C24H25F3N4O5/c1-33-15-7-5-6-13(8-15)17-11-20(24(25,26)27)31-22(30-17)16(12-28-31)23(32)29-14-9-18(34-2)21(36-4)19(10-14)35-3/h5-10,12,17,20,30H,11H2,1-4H3,(H,29,32)/t17-,20-/m0/s1
InChIKeyZBJCYSAYRUNMIF-PXNSSMCTSA-N
XLogP4.83
TPSA95.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.48
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(5R,7R)-N-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141061
(5R,7S)-5-(3-methoxyphenyl)-N-pyridin-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141256
(5S,7S)-N-(4-chlorophenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1140952
(5S,7R)-5-(3-methoxyphenyl)-N-pyridin-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141263
(5S,7S)-N-[3-[(1R)-1-hydroxyethyl]phenyl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136818088
(5R,7R)-N-(3-chlorophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127574
N-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3143690
(5S,7S)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135795081
(5S,7R)-N-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136749093
(5R,7R)-N-(2,4-difluorophenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141230
(5R,7S)-N-(2-ethylphenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1140964
5-(3-methoxyphenyl)-N-(2-methylsulfanylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3143683

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (5S,7S)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 997008) is (5S,7S)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (5S,7S)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (5S,7S)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(OC)c(OC)c(OC)c4)c3N2)c1.
What is the InChIKey of (5S,7S)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZBJCYSAYRUNMIF-PXNSSMCTSA-N. The full InChI is InChI=1S/C24H25F3N4O5/c1-33-15-7-5-6-13(8-15)17-11-20(24(25,26)27)31-22(30-17)16(12-28-31)23(32)29-14-9-18(34-2)21(36-4)19(10-14)35-3/h5-10,12,17,20,30H,11H2,1-4H3,(H,29,32)/t17-,20-/m0/s1.
What are the key properties of (5S,7S)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(5S,7S)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 506.48 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 997008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).