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

C22H19ClN4O5 — CID 136721912

IUPAC(7S)-7-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCOc1ccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@H]3c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C22H19ClN4O5/c1-31-18-8-7-14(9-19(18)32-2)25-21(28)15-11-24-27-17(12-3-5-13(23)6-4-12)10-16(22(29)30)26-20(15)27/h3-11,17,26H,1-2H3,(H,25,28)(H,29,30)/t17-/m0/s1
InChIKeyQFBONPOJXSQTBT-KRWDZBQOSA-N
MW454.87 g/mol
LogP3.79
Rot. Bonds6

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

(7S)-7-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 136721912) has the molecular formula C22H19ClN4O5 and a molecular weight of 454.87 g/mol. Its IUPAC name is (7S)-7-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID136721912
Molecular FormulaC22H19ClN4O5
Molecular Weight454.87 g/mol
Exact Mass454.10
IUPAC Name(7S)-7-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCOc1ccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@H]3c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C22H19ClN4O5/c1-31-18-8-7-14(9-19(18)32-2)25-21(28)15-11-24-27-17(12-3-5-13(23)6-4-12)10-16(22(29)30)26-20(15)27/h3-11,17,26H,1-2H3,(H,25,28)(H,29,30)/t17-/m0/s1
InChIKeyQFBONPOJXSQTBT-KRWDZBQOSA-N
XLogP3.79
TPSA114.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.87
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(7R)-3-[(4-chlorophenyl)carbamoyl]-7-(4-methoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136721964
(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
(7R)-7-(4-chlorophenyl)-3-[(4-chlorophenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136721940
(7R)-3-[(4-chlorophenyl)carbamoyl]-7-(2,5-dimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136919509
(7S)-3-[(3-chloro-4-methoxyphenyl)carbamoyl]-7-(4-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136721681
7-(4-chlorophenyl)-3-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135629516
(7R)-3-[(3,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136720353
(7R)-3-[(3,4-dimethylphenyl)carbamoyl]-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136720349
(7R)-7-(3-chlorophenyl)-3-[(2-methoxyphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136722025
(7S)-7-(3-chlorophenyl)-3-[(4-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136698518
(7R)-7-(2,5-dimethoxyphenyl)-3-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136919598

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of (7S)-7-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 136721912) is (7S)-7-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for (7S)-7-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for (7S)-7-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is COc1ccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@H]3c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of (7S)-7-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is QFBONPOJXSQTBT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19ClN4O5/c1-31-18-8-7-14(9-19(18)32-2)25-21(28)15-11-24-27-17(12-3-5-13(23)6-4-12)10-16(22(29)30)26-20(15)27/h3-11,17,26H,1-2H3,(H,25,28)(H,29,30)/t17-/m0/s1.
What are the key properties of (7S)-7-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
(7S)-7-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 454.87 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 136721912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).