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

C21H16BrCl2F3N4O2 — CID 4178744

IUPAC5-(4-bromophenyl)-3-chloro-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1cc(Cl)ccc1NC(=O)c1nn2c(c1Cl)NC(c1ccc(Br)cc1)CC2C(F)(F)F
InChIInChI=1S/C21H16BrCl2F3N4O2/c1-33-15-8-12(23)6-7-13(15)29-20(32)18-17(24)19-28-14(10-2-4-11(22)5-3-10)9-16(21(25,26)27)31(19)30-18/h2-8,14,16,28H,9H2,1H3,(H,29,32)
InChIKeyVDGFLRHVZLLWPJ-UHFFFAOYSA-N
MW564.19 g/mol
LogP6.87
Rot. Bonds4

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

5-(4-bromophenyl)-3-chloro-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 4178744) has the molecular formula C21H16BrCl2F3N4O2 and a molecular weight of 564.19 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-chloro-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-chloro-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID4178744
Molecular FormulaC21H16BrCl2F3N4O2
Molecular Weight564.19 g/mol
Exact Mass561.98
IUPAC Name5-(4-bromophenyl)-3-chloro-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1cc(Cl)ccc1NC(=O)c1nn2c(c1Cl)NC(c1ccc(Br)cc1)CC2C(F)(F)F
InChIInChI=1S/C21H16BrCl2F3N4O2/c1-33-15-8-12(23)6-7-13(15)29-20(32)18-17(24)19-28-14(10-2-4-11(22)5-3-10)9-16(21(25,26)27)31(19)30-18/h2-8,14,16,28H,9H2,1H3,(H,29,32)
InChIKeyVDGFLRHVZLLWPJ-UHFFFAOYSA-N
XLogP6.87
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.19
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,7S)-5-(4-bromophenyl)-3-chloro-N-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1018819
(5S,7S)-5-(4-bromophenyl)-3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 994708
(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,7S)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136718816
(5S,7R)-5-(4-bromophenyl)-3-chloro-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2166719
5-(4-bromophenyl)-3-chloro-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3798830
(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
(5R,7R)-3-chloro-5-(4-methoxyphenyl)-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1127789
(5S,7R)-5-(4-bromophenyl)-N-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 994030
(5R,7R)-3-chloro-5-(4-methoxyphenyl)-N-(2-methylsulfanylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013902
3-chloro-5-(4-methoxyphenyl)-N-(2-methylsulfanylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2884879
(5R,7R)-5-(4-bromophenyl)-N-[(2S)-butan-2-yl]-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 994711

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-chloro-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-3-chloro-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 4178744) is 5-(4-bromophenyl)-3-chloro-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-3-chloro-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-3-chloro-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1cc(Cl)ccc1NC(=O)c1nn2c(c1Cl)NC(c1ccc(Br)cc1)CC2C(F)(F)F.
What is the InChIKey of 5-(4-bromophenyl)-3-chloro-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is VDGFLRHVZLLWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrCl2F3N4O2/c1-33-15-8-12(23)6-7-13(15)29-20(32)18-17(24)19-28-14(10-2-4-11(22)5-3-10)9-16(21(25,26)27)31(19)30-18/h2-8,14,16,28H,9H2,1H3,(H,29,32).
What are the key properties of 5-(4-bromophenyl)-3-chloro-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(4-bromophenyl)-3-chloro-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 564.19 g/mol, XLogP of 6.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-chloro-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 4178744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).