(7R)-7-(4-bromophenyl)-3-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid

C20H15BrN4O3 — CID 136856797

IUPAC(7R)-7-(4-bromophenyl)-3-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESO=C(O)C1=C[C@H](c2ccc(Br)cc2)n2ncc(C(=O)Nc3ccccc3)c2N1
InChIInChI=1S/C20H15BrN4O3/c21-13-8-6-12(7-9-13)17-10-16(20(27)28)24-18-15(11-22-25(17)18)19(26)23-14-4-2-1-3-5-14/h1-11,17,24H,(H,23,26)(H,27,28)/t17-/m1/s1
InChIKeyCRZPTEJIETVNMY-QGZVFWFLSA-N
MW439.27 g/mol
LogP3.88
Rot. Bonds4

About (7R)-7-(4-bromophenyl)-3-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid

(7R)-7-(4-bromophenyl)-3-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 136856797) has the molecular formula C20H15BrN4O3 and a molecular weight of 439.27 g/mol. Its IUPAC name is (7R)-7-(4-bromophenyl)-3-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name(7R)-7-(4-bromophenyl)-3-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID136856797
Molecular FormulaC20H15BrN4O3
Molecular Weight439.27 g/mol
Exact Mass438.03
IUPAC Name(7R)-7-(4-bromophenyl)-3-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESO=C(O)C1=C[C@H](c2ccc(Br)cc2)n2ncc(C(=O)Nc3ccccc3)c2N1
InChIInChI=1S/C20H15BrN4O3/c21-13-8-6-12(7-9-13)17-10-16(20(27)28)24-18-15(11-22-25(17)18)19(26)23-14-4-2-1-3-5-14/h1-11,17,24H,(H,23,26)(H,27,28)/t17-/m1/s1
InChIKeyCRZPTEJIETVNMY-QGZVFWFLSA-N
XLogP3.88
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

7-(4-chlorophenyl)-3-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135629516
(7R)-7-(4-bromophenyl)-N,5-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136791539
(7R)-7-(4-bromophenyl)-3-[(2-chlorophenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136856801
(7R)-7-(4-chlorophenyl)-3-[(4-chlorophenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136721940
5-(4-bromophenyl)-N,7-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135902891
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-(2-fluorophenyl)-3-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136721890
(7R)-3-[(3,4-dimethylphenyl)carbamoyl]-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136720349
(7R)-3-[(3-fluorophenyl)carbamoyl]-7-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136919535
(7R)-3-[(4-chlorophenyl)carbamoyl]-7-(4-methoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136721964
(7S)-7-(2-fluorophenyl)-3-[(4-fluorophenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136919587

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(4-bromophenyl)-3-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of (7R)-7-(4-bromophenyl)-3-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 136856797) is (7R)-7-(4-bromophenyl)-3-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for (7R)-7-(4-bromophenyl)-3-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for (7R)-7-(4-bromophenyl)-3-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is O=C(O)C1=C[C@H](c2ccc(Br)cc2)n2ncc(C(=O)Nc3ccccc3)c2N1.
What is the InChIKey of (7R)-7-(4-bromophenyl)-3-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is CRZPTEJIETVNMY-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H15BrN4O3/c21-13-8-6-12(7-9-13)17-10-16(20(27)28)24-18-15(11-22-25(17)18)19(26)23-14-4-2-1-3-5-14/h1-11,17,24H,(H,23,26)(H,27,28)/t17-/m1/s1.
What are the key properties of (7R)-7-(4-bromophenyl)-3-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
(7R)-7-(4-bromophenyl)-3-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 439.27 g/mol, XLogP of 3.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(4-bromophenyl)-3-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 136856797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).