(7R)-3-[(3,4-dimethylphenyl)carbamoyl]-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid

C22H20N4O3 — CID 136720349

IUPAC(7R)-3-[(3,4-dimethylphenyl)carbamoyl]-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@@H]3c2ccccc2)cc1C
InChIInChI=1S/C22H20N4O3/c1-13-8-9-16(10-14(13)2)24-21(27)17-12-23-26-19(15-6-4-3-5-7-15)11-18(22(28)29)25-20(17)26/h3-12,19,25H,1-2H3,(H,24,27)(H,28,29)/t19-/m1/s1
InChIKeyFFONJPOJVDXIAQ-LJQANCHMSA-N
MW388.43 g/mol
LogP3.74
Rot. Bonds4

About (7R)-3-[(3,4-dimethylphenyl)carbamoyl]-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid

(7R)-3-[(3,4-dimethylphenyl)carbamoyl]-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 136720349) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is (7R)-3-[(3,4-dimethylphenyl)carbamoyl]-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name(7R)-3-[(3,4-dimethylphenyl)carbamoyl]-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID136720349
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name(7R)-3-[(3,4-dimethylphenyl)carbamoyl]-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@@H]3c2ccccc2)cc1C
InChIInChI=1S/C22H20N4O3/c1-13-8-9-16(10-14(13)2)24-21(27)17-12-23-26-19(15-6-4-3-5-7-15)11-18(22(28)29)25-20(17)26/h3-12,19,25H,1-2H3,(H,24,27)(H,28,29)/t19-/m1/s1
InChIKeyFFONJPOJVDXIAQ-LJQANCHMSA-N
XLogP3.74
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-3-[(3,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136720353
(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
(7S)-7-(2-chlorophenyl)-3-[(3,4-dimethylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136698535
7-(4-fluorophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135573060
7-(3-bromophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135573058
(7S)-7-(3-chlorophenyl)-3-[(4-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136698518
(7R)-7-(4-bromophenyl)-3-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136856797
7-(4-chlorophenyl)-3-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135629516
(7R)-7-(4-chlorophenyl)-3-[(4-chlorophenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136721940
(7S)-7-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136721912
(7R)-3-[(4-chlorophenyl)carbamoyl]-7-(4-methoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136721964

Frequently Asked Questions

What is the IUPAC name of (7R)-3-[(3,4-dimethylphenyl)carbamoyl]-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of (7R)-3-[(3,4-dimethylphenyl)carbamoyl]-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 136720349) is (7R)-3-[(3,4-dimethylphenyl)carbamoyl]-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for (7R)-3-[(3,4-dimethylphenyl)carbamoyl]-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for (7R)-3-[(3,4-dimethylphenyl)carbamoyl]-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is Cc1ccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@@H]3c2ccccc2)cc1C.
What is the InChIKey of (7R)-3-[(3,4-dimethylphenyl)carbamoyl]-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is FFONJPOJVDXIAQ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-13-8-9-16(10-14(13)2)24-21(27)17-12-23-26-19(15-6-4-3-5-7-15)11-18(22(28)29)25-20(17)26/h3-12,19,25H,1-2H3,(H,24,27)(H,28,29)/t19-/m1/s1.
What are the key properties of (7R)-3-[(3,4-dimethylphenyl)carbamoyl]-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
(7R)-3-[(3,4-dimethylphenyl)carbamoyl]-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 388.43 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-[(3,4-dimethylphenyl)carbamoyl]-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 136720349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).