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

C20H13ClF2N4O3 — CID 136698558

IUPAC(7R)-3-[(3-chlorophenyl)carbamoyl]-7-(2,4-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESO=C(O)C1=C[C@H](c2ccc(F)cc2F)n2ncc(C(=O)Nc3cccc(Cl)c3)c2N1
InChIInChI=1S/C20H13ClF2N4O3/c21-10-2-1-3-12(6-10)25-19(28)14-9-24-27-17(8-16(20(29)30)26-18(14)27)13-5-4-11(22)7-15(13)23/h1-9,17,26H,(H,25,28)(H,29,30)/t17-/m1/s1
InChIKeyGEYIGAJCLNHGPM-QGZVFWFLSA-N
MW430.80 g/mol
LogP4.05
Rot. Bonds4

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

(7R)-3-[(3-chlorophenyl)carbamoyl]-7-(2,4-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 136698558) has the molecular formula C20H13ClF2N4O3 and a molecular weight of 430.80 g/mol. Its IUPAC name is (7R)-3-[(3-chlorophenyl)carbamoyl]-7-(2,4-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name(7R)-3-[(3-chlorophenyl)carbamoyl]-7-(2,4-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID136698558
Molecular FormulaC20H13ClF2N4O3
Molecular Weight430.80 g/mol
Exact Mass430.06
IUPAC Name(7R)-3-[(3-chlorophenyl)carbamoyl]-7-(2,4-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESO=C(O)C1=C[C@H](c2ccc(F)cc2F)n2ncc(C(=O)Nc3cccc(Cl)c3)c2N1
InChIInChI=1S/C20H13ClF2N4O3/c21-10-2-1-3-12(6-10)25-19(28)14-9-24-27-17(8-16(20(29)30)26-18(14)27)13-5-4-11(22)7-15(13)23/h1-9,17,26H,(H,25,28)(H,29,30)/t17-/m1/s1
InChIKeyGEYIGAJCLNHGPM-QGZVFWFLSA-N
XLogP4.05
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.80
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(7S)-7-(2,4-difluorophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136721734
(7R)-7-(3-chlorophenyl)-3-[(3-fluorophenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136721699
(7S)-7-(2-fluorophenyl)-3-[(4-fluorophenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136919587
(7S)-7-(2-fluorophenyl)-3-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136721890
(7S)-7-(2-chlorophenyl)-3-[(4-fluorophenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136721831
7-(4-fluorophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135573060
(7R)-3-[(3-fluorophenyl)carbamoyl]-7-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136919535
(7S)-7-(3-chlorophenyl)-3-[(4-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136698518
7-(4-chlorophenyl)-3-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135629516
7-(2-chlorophenyl)-3-[(4-chlorophenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135656802
(7R)-7-(4-chlorophenyl)-3-[(4-chlorophenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136721940
(7R)-3-[(3,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136720353

Frequently Asked Questions

What is the IUPAC name of (7R)-3-[(3-chlorophenyl)carbamoyl]-7-(2,4-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of (7R)-3-[(3-chlorophenyl)carbamoyl]-7-(2,4-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 136698558) is (7R)-3-[(3-chlorophenyl)carbamoyl]-7-(2,4-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for (7R)-3-[(3-chlorophenyl)carbamoyl]-7-(2,4-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for (7R)-3-[(3-chlorophenyl)carbamoyl]-7-(2,4-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is O=C(O)C1=C[C@H](c2ccc(F)cc2F)n2ncc(C(=O)Nc3cccc(Cl)c3)c2N1.
What is the InChIKey of (7R)-3-[(3-chlorophenyl)carbamoyl]-7-(2,4-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is GEYIGAJCLNHGPM-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H13ClF2N4O3/c21-10-2-1-3-12(6-10)25-19(28)14-9-24-27-17(8-16(20(29)30)26-18(14)27)13-5-4-11(22)7-15(13)23/h1-9,17,26H,(H,25,28)(H,29,30)/t17-/m1/s1.
What are the key properties of (7R)-3-[(3-chlorophenyl)carbamoyl]-7-(2,4-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
(7R)-3-[(3-chlorophenyl)carbamoyl]-7-(2,4-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 430.80 g/mol, XLogP of 4.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-[(3-chlorophenyl)carbamoyl]-7-(2,4-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 136698558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).