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

C21H17Cl2F3N4O2 — CID 3625074

IUPACN-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc(Cl)cc2)N3)cc1Cl
InChIInChI=1S/C21H17Cl2F3N4O2/c1-32-17-7-6-13(8-14(17)23)27-20(31)16-10-19-28-15(11-2-4-12(22)5-3-11)9-18(21(24,25)26)30(19)29-16/h2-8,10,15,18,28H,9H2,1H3,(H,27,31)
InChIKeySYEBGSARLAQZPE-UHFFFAOYSA-N
MW485.29 g/mol
LogP6.11
Rot. Bonds4

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

N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3625074) has the molecular formula C21H17Cl2F3N4O2 and a molecular weight of 485.29 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3625074
Molecular FormulaC21H17Cl2F3N4O2
Molecular Weight485.29 g/mol
Exact Mass484.07
IUPAC NameN-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc(Cl)cc2)N3)cc1Cl
InChIInChI=1S/C21H17Cl2F3N4O2/c1-32-17-7-6-13(8-14(17)23)27-20(31)16-10-19-28-15(11-2-4-12(22)5-3-11)9-18(21(24,25)26)30(19)29-16/h2-8,10,15,18,28H,9H2,1H3,(H,27,31)
InChIKeySYEBGSARLAQZPE-UHFFFAOYSA-N
XLogP6.11
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.29
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,7R)-N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853401
(5S,7S)-N-(3-chloro-4-methoxyphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853318
(5R,7R)-N-(4-chlorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136852938
(5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1223469
(5R,7R)-N-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136726970
(5R,7R)-5-(4-chlorophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853394
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)-N,5-bis(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135878988
N-(3-chlorophenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4197987
(5R,7S)-5-(4-chlorophenyl)-N-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1367977
(5S,7R)-N-(3,4-dichlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1368898
(5R,7S)-5-(4-chlorophenyl)-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135885982

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3625074) is N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc(Cl)cc2)N3)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is SYEBGSARLAQZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F3N4O2/c1-32-17-7-6-13(8-14(17)23)27-20(31)16-10-19-28-15(11-2-4-12(22)5-3-11)9-18(21(24,25)26)30(19)29-16/h2-8,10,15,18,28H,9H2,1H3,(H,27,31).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 485.29 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3625074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).