(5R,7S)-5-(4-bromophenyl)-3-chloro-N-methyl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H23BrClF3N6O — CID 993769

IUPAC(5R,7S)-5-(4-bromophenyl)-3-chloro-N-methyl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1nn(C)c(C)c1CN(C)C(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F
InChIInChI=1S/C22H23BrClF3N6O/c1-11-15(12(2)32(4)29-11)10-31(3)21(34)19-18(24)20-28-16(13-5-7-14(23)8-6-13)9-17(22(25,26)27)33(20)30-19/h5-8,16-17,28H,9-10H2,1-4H3/t16-,17+/m1/s1
InChIKeyCGGQMZSZXRPAOB-SJORKVTESA-N
MW559.82 g/mol
LogP5.58
Rot. Bonds4

About (5R,7S)-5-(4-bromophenyl)-3-chloro-N-methyl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5R,7S)-5-(4-bromophenyl)-3-chloro-N-methyl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 993769) has the molecular formula C22H23BrClF3N6O and a molecular weight of 559.82 g/mol. Its IUPAC name is (5R,7S)-5-(4-bromophenyl)-3-chloro-N-methyl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5R,7S)-5-(4-bromophenyl)-3-chloro-N-methyl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID993769
Molecular FormulaC22H23BrClF3N6O
Molecular Weight559.82 g/mol
Exact Mass558.08
IUPAC Name(5R,7S)-5-(4-bromophenyl)-3-chloro-N-methyl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1nn(C)c(C)c1CN(C)C(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F
InChIInChI=1S/C22H23BrClF3N6O/c1-11-15(12(2)32(4)29-11)10-31(3)21(34)19-18(24)20-28-16(13-5-7-14(23)8-6-13)9-17(22(25,26)27)33(20)30-19/h5-8,16-17,28H,9-10H2,1-4H3/t16-,17+/m1/s1
InChIKeyCGGQMZSZXRPAOB-SJORKVTESA-N
XLogP5.58
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.82
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 3133889
(5S,7S)-5-(3,4-dimethoxyphenyl)-N-methyl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 993975
(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
[(5R,7R)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1018823
[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
CID 3133888
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
(5S,7R)-5-(4-bromophenyl)-3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136695599
(5R,7R)-3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 993852
(5R,7R)-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 993654
(5S,7R)-3-chloro-N-[3-(diethylamino)propyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2266992
(5R,7R)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 993918
(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

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5-(4-bromophenyl)-3-chloro-N-methyl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5R,7S)-5-(4-bromophenyl)-3-chloro-N-methyl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 993769) is (5R,7S)-5-(4-bromophenyl)-3-chloro-N-methyl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5R,7S)-5-(4-bromophenyl)-3-chloro-N-methyl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5R,7S)-5-(4-bromophenyl)-3-chloro-N-methyl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1nn(C)c(C)c1CN(C)C(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F.
What is the InChIKey of (5R,7S)-5-(4-bromophenyl)-3-chloro-N-methyl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is CGGQMZSZXRPAOB-SJORKVTESA-N. The full InChI is InChI=1S/C22H23BrClF3N6O/c1-11-15(12(2)32(4)29-11)10-31(3)21(34)19-18(24)20-28-16(13-5-7-14(23)8-6-13)9-17(22(25,26)27)33(20)30-19/h5-8,16-17,28H,9-10H2,1-4H3/t16-,17+/m1/s1.
What are the key properties of (5R,7S)-5-(4-bromophenyl)-3-chloro-N-methyl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5R,7S)-5-(4-bromophenyl)-3-chloro-N-methyl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 559.82 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-5-(4-bromophenyl)-3-chloro-N-methyl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 993769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).