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

C24H24ClF3N4O5 — CID 1013251

IUPAC(5S,7S)-3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccc(OC)c(OC)c2)C[C@H]3C(F)(F)F)cc1OC
InChIInChI=1S/C24H24ClF3N4O5/c1-34-15-7-5-12(9-17(15)36-3)14-11-19(24(26,27)28)32-22(30-14)20(25)21(31-32)23(33)29-13-6-8-16(35-2)18(10-13)37-4/h5-10,14,19,30H,11H2,1-4H3,(H,29,33)/t14-,19-/m0/s1
InChIKeyONKWSECLAKVSAJ-LIRRHRJNSA-N
MW540.93 g/mol
LogP5.48
Rot. Bonds7

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

(5S,7S)-3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1013251) has the molecular formula C24H24ClF3N4O5 and a molecular weight of 540.93 g/mol. Its IUPAC name is (5S,7S)-3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5S,7S)-3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1013251
Molecular FormulaC24H24ClF3N4O5
Molecular Weight540.93 g/mol
Exact Mass540.14
IUPAC Name(5S,7S)-3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccc(OC)c(OC)c2)C[C@H]3C(F)(F)F)cc1OC
InChIInChI=1S/C24H24ClF3N4O5/c1-34-15-7-5-12(9-17(15)36-3)14-11-19(24(26,27)28)32-22(30-14)20(25)21(31-32)23(33)29-13-6-8-16(35-2)18(10-13)37-4/h5-10,14,19,30H,11H2,1-4H3,(H,29,33)/t14-,19-/m0/s1
InChIKeyONKWSECLAKVSAJ-LIRRHRJNSA-N
XLogP5.48
TPSA95.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.93
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(5R,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1127961
(5R,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135593771
(5R,7S)-3-chloro-N-(2,4-difluorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013781
(5R,7R)-3-chloro-N-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1127759
(5S,7S)-3-chloro-N-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126887
(5R,7R)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 135608628
(5R,7R)-N-benzyl-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1127935
(5S,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1014039
3-chloro-5-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2884237
[(5R,7R)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 1127922
(5R,7R)-N-(3-chloro-4-methoxyphenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136853629
diethyl 5-[[(5R,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 136748092

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5S,7S)-3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1013251) is (5S,7S)-3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5S,7S)-3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5S,7S)-3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccc(OC)c(OC)c2)C[C@H]3C(F)(F)F)cc1OC.
What is the InChIKey of (5S,7S)-3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is ONKWSECLAKVSAJ-LIRRHRJNSA-N. The full InChI is InChI=1S/C24H24ClF3N4O5/c1-34-15-7-5-12(9-17(15)36-3)14-11-19(24(26,27)28)32-22(30-14)20(25)21(31-32)23(33)29-13-6-8-16(35-2)18(10-13)37-4/h5-10,14,19,30H,11H2,1-4H3,(H,29,33)/t14-,19-/m0/s1.
What are the key properties of (5S,7S)-3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5S,7S)-3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 540.93 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1013251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).