(7S)-7-(3-chlorophenyl)-3-[(4-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid

C21H17ClN4O3 — CID 136698518

IUPAC(7S)-7-(3-chlorophenyl)-3-[(4-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@H]3c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H17ClN4O3/c1-12-5-7-15(8-6-12)24-20(27)16-11-23-26-18(13-3-2-4-14(22)9-13)10-17(21(28)29)25-19(16)26/h2-11,18,25H,1H3,(H,24,27)(H,28,29)/t18-/m0/s1
InChIKeySPUNNOGCQVQFOE-SFHVURJKSA-N
MW408.85 g/mol
LogP4.08
Rot. Bonds4

About (7S)-7-(3-chlorophenyl)-3-[(4-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid

(7S)-7-(3-chlorophenyl)-3-[(4-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 136698518) has the molecular formula C21H17ClN4O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is (7S)-7-(3-chlorophenyl)-3-[(4-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-(3-chlorophenyl)-3-[(4-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID136698518
Molecular FormulaC21H17ClN4O3
Molecular Weight408.85 g/mol
Exact Mass408.10
IUPAC Name(7S)-7-(3-chlorophenyl)-3-[(4-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@H]3c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H17ClN4O3/c1-12-5-7-15(8-6-12)24-20(27)16-11-23-26-18(13-3-2-4-14(22)9-13)10-17(21(28)29)25-19(16)26/h2-11,18,25H,1H3,(H,24,27)(H,28,29)/t18-/m0/s1
InChIKeySPUNNOGCQVQFOE-SFHVURJKSA-N
XLogP4.08
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-7-(3-chlorophenyl)-3-[(3-fluorophenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136721699
(7R)-7-(4-chlorophenyl)-3-[(4-chlorophenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136721940
(7R)-7-(3-chlorophenyl)-3-[(2-methoxyphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136722025
(7R)-3-[(3-fluorophenyl)carbamoyl]-7-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136919535
7-(3-bromophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135573058
7-(4-chlorophenyl)-3-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135629516
(7R)-3-[(3,4-dimethylphenyl)carbamoyl]-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136720349
7-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135573064
(7S)-7-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136720348
7-(4-fluorophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135573060
(7R)-3-[(4-chlorophenyl)carbamoyl]-7-(4-methoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136721964
(7R)-3-[(3-chlorophenyl)carbamoyl]-7-(2,4-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136698558

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3-chlorophenyl)-3-[(4-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of (7S)-7-(3-chlorophenyl)-3-[(4-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 136698518) is (7S)-7-(3-chlorophenyl)-3-[(4-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for (7S)-7-(3-chlorophenyl)-3-[(4-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for (7S)-7-(3-chlorophenyl)-3-[(4-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is Cc1ccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@H]3c2cccc(Cl)c2)cc1.
What is the InChIKey of (7S)-7-(3-chlorophenyl)-3-[(4-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is SPUNNOGCQVQFOE-SFHVURJKSA-N. The full InChI is InChI=1S/C21H17ClN4O3/c1-12-5-7-15(8-6-12)24-20(27)16-11-23-26-18(13-3-2-4-14(22)9-13)10-17(21(28)29)25-19(16)26/h2-11,18,25H,1H3,(H,24,27)(H,28,29)/t18-/m0/s1.
What are the key properties of (7S)-7-(3-chlorophenyl)-3-[(4-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
(7S)-7-(3-chlorophenyl)-3-[(4-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 408.85 g/mol, XLogP of 4.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(3-chlorophenyl)-3-[(4-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 136698518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).