(7R)-3-[(4-chlorophenyl)carbamoyl]-7-(2,5-dimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid

C22H19ClN4O5 — CID 136919509

IUPAC(7R)-3-[(4-chlorophenyl)carbamoyl]-7-(2,5-dimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCOc1ccc(OC)c([C@H]2C=C(C(=O)O)Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)c1
InChIInChI=1S/C22H19ClN4O5/c1-31-14-7-8-19(32-2)15(9-14)18-10-17(22(29)30)26-20-16(11-24-27(18)20)21(28)25-13-5-3-12(23)4-6-13/h3-11,18,26H,1-2H3,(H,25,28)(H,29,30)/t18-/m1/s1
InChIKeyZEZANUCJTQUDTB-GOSISDBHSA-N
MW454.87 g/mol
LogP3.79
Rot. Bonds6

About (7R)-3-[(4-chlorophenyl)carbamoyl]-7-(2,5-dimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid

(7R)-3-[(4-chlorophenyl)carbamoyl]-7-(2,5-dimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 136919509) has the molecular formula C22H19ClN4O5 and a molecular weight of 454.87 g/mol. Its IUPAC name is (7R)-3-[(4-chlorophenyl)carbamoyl]-7-(2,5-dimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name(7R)-3-[(4-chlorophenyl)carbamoyl]-7-(2,5-dimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID136919509
Molecular FormulaC22H19ClN4O5
Molecular Weight454.87 g/mol
Exact Mass454.10
IUPAC Name(7R)-3-[(4-chlorophenyl)carbamoyl]-7-(2,5-dimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCOc1ccc(OC)c([C@H]2C=C(C(=O)O)Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)c1
InChIInChI=1S/C22H19ClN4O5/c1-31-14-7-8-19(32-2)15(9-14)18-10-17(22(29)30)26-20-16(11-24-27(18)20)21(28)25-13-5-3-12(23)4-6-13/h3-11,18,26H,1-2H3,(H,25,28)(H,29,30)/t18-/m1/s1
InChIKeyZEZANUCJTQUDTB-GOSISDBHSA-N
XLogP3.79
TPSA114.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.87
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(7R)-7-(2,5-dimethoxyphenyl)-3-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136919598
(7R)-3-[(4-chlorophenyl)carbamoyl]-7-(4-methoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136721964
7-(2-methoxyphenyl)-3-[(4-methoxyphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135656813
(7S)-7-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136721912
(7R)-7-(4-chlorophenyl)-3-[(4-chlorophenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136721940
7-(2-chlorophenyl)-3-[(4-chlorophenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135656802
(7S)-3-[(3-chloro-4-methoxyphenyl)carbamoyl]-7-(4-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136721681
6-N-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135572721
(7R)-3-[(4-chlorophenyl)carbamoyl]-7-(2-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136919555
3-[(4-chlorophenyl)carbamoyl]-7-(2-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135656765
(7S)-7-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136720348
7-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135573064

Frequently Asked Questions

What is the IUPAC name of (7R)-3-[(4-chlorophenyl)carbamoyl]-7-(2,5-dimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of (7R)-3-[(4-chlorophenyl)carbamoyl]-7-(2,5-dimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 136919509) is (7R)-3-[(4-chlorophenyl)carbamoyl]-7-(2,5-dimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for (7R)-3-[(4-chlorophenyl)carbamoyl]-7-(2,5-dimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for (7R)-3-[(4-chlorophenyl)carbamoyl]-7-(2,5-dimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is COc1ccc(OC)c([C@H]2C=C(C(=O)O)Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)c1.
What is the InChIKey of (7R)-3-[(4-chlorophenyl)carbamoyl]-7-(2,5-dimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is ZEZANUCJTQUDTB-GOSISDBHSA-N. The full InChI is InChI=1S/C22H19ClN4O5/c1-31-14-7-8-19(32-2)15(9-14)18-10-17(22(29)30)26-20-16(11-24-27(18)20)21(28)25-13-5-3-12(23)4-6-13/h3-11,18,26H,1-2H3,(H,25,28)(H,29,30)/t18-/m1/s1.
What are the key properties of (7R)-3-[(4-chlorophenyl)carbamoyl]-7-(2,5-dimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
(7R)-3-[(4-chlorophenyl)carbamoyl]-7-(2,5-dimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 454.87 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-[(4-chlorophenyl)carbamoyl]-7-(2,5-dimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 136919509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).