(7S)-7-(2-fluorophenyl)-3-[(2-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid

C21H17FN4O3 — CID 136721873

IUPAC(7S)-7-(2-fluorophenyl)-3-[(2-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCc1ccccc1NC(=O)c1cnn2c1NC(C(=O)O)=C[C@H]2c1ccccc1F
InChIInChI=1S/C21H17FN4O3/c1-12-6-2-5-9-16(12)25-20(27)14-11-23-26-18(13-7-3-4-8-15(13)22)10-17(21(28)29)24-19(14)26/h2-11,18,24H,1H3,(H,25,27)(H,28,29)/t18-/m0/s1
InChIKeyVCTHSBLTVZRMFF-SFHVURJKSA-N
MW392.39 g/mol
LogP3.57
Rot. Bonds4

About (7S)-7-(2-fluorophenyl)-3-[(2-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid

(7S)-7-(2-fluorophenyl)-3-[(2-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 136721873) has the molecular formula C21H17FN4O3 and a molecular weight of 392.39 g/mol. Its IUPAC name is (7S)-7-(2-fluorophenyl)-3-[(2-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-(2-fluorophenyl)-3-[(2-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID136721873
Molecular FormulaC21H17FN4O3
Molecular Weight392.39 g/mol
Exact Mass392.13
IUPAC Name(7S)-7-(2-fluorophenyl)-3-[(2-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCc1ccccc1NC(=O)c1cnn2c1NC(C(=O)O)=C[C@H]2c1ccccc1F
InChIInChI=1S/C21H17FN4O3/c1-12-6-2-5-9-16(12)25-20(27)14-11-23-26-18(13-7-3-4-8-15(13)22)10-17(21(28)29)24-19(14)26/h2-11,18,24H,1H3,(H,25,27)(H,28,29)/t18-/m0/s1
InChIKeyVCTHSBLTVZRMFF-SFHVURJKSA-N
XLogP3.57
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(7S)-7-(2-fluorophenyl)-3-[(2-methoxyphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136721877
(7S)-7-(2-fluorophenyl)-3-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136721890
(7S)-7-(2-fluorophenyl)-3-[(4-fluorophenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136919587
3-[(2-methylphenyl)carbamoyl]-7-thiophen-2-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136661164
(7S)-3-[(2-ethylphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136698571
(7S)-7-(2,4-difluorophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136721734
(7S)-7-(2-chlorophenyl)-3-[(4-fluorophenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136721831
(7S)-7-(2-chlorophenyl)-3-[(3,4-dimethylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136698535
7-(2-chlorophenyl)-3-[(4-chlorophenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135656802
7-(2-fluorophenyl)-N,5-bis(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135551178
(7R)-3-[(3,4-dimethylphenyl)carbamoyl]-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136720349
7-(2-methoxyphenyl)-3-[(4-methoxyphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135656813

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2-fluorophenyl)-3-[(2-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of (7S)-7-(2-fluorophenyl)-3-[(2-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 136721873) is (7S)-7-(2-fluorophenyl)-3-[(2-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for (7S)-7-(2-fluorophenyl)-3-[(2-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for (7S)-7-(2-fluorophenyl)-3-[(2-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is Cc1ccccc1NC(=O)c1cnn2c1NC(C(=O)O)=C[C@H]2c1ccccc1F.
What is the InChIKey of (7S)-7-(2-fluorophenyl)-3-[(2-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is VCTHSBLTVZRMFF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H17FN4O3/c1-12-6-2-5-9-16(12)25-20(27)14-11-23-26-18(13-7-3-4-8-15(13)22)10-17(21(28)29)24-19(14)26/h2-11,18,24H,1H3,(H,25,27)(H,28,29)/t18-/m0/s1.
What are the key properties of (7S)-7-(2-fluorophenyl)-3-[(2-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
(7S)-7-(2-fluorophenyl)-3-[(2-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 392.39 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2-fluorophenyl)-3-[(2-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 136721873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).