(7S)-3-[(3,5-dimethylphenyl)carbamoyl]-7-[(E)-2-phenylethenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid

C24H22N4O3 — CID 136919579

IUPAC(7S)-3-[(3,5-dimethylphenyl)carbamoyl]-7-[(E)-2-phenylethenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCc1cc(C)cc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@@H]3/C=C/c2ccccc2)c1
InChIInChI=1S/C24H22N4O3/c1-15-10-16(2)12-18(11-15)26-23(29)20-14-25-28-19(9-8-17-6-4-3-5-7-17)13-21(24(30)31)27-22(20)28/h3-14,19,27H,1-2H3,(H,26,29)(H,30,31)/b9-8+/t19-/m0/s1
InChIKeyXYQRIYXFOZXMGP-SGQUHAKNSA-N
MW414.47 g/mol
LogP4.40
Rot. Bonds5

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

(7S)-3-[(3,5-dimethylphenyl)carbamoyl]-7-[(E)-2-phenylethenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 136919579) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is (7S)-3-[(3,5-dimethylphenyl)carbamoyl]-7-[(E)-2-phenylethenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name(7S)-3-[(3,5-dimethylphenyl)carbamoyl]-7-[(E)-2-phenylethenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID136919579
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name(7S)-3-[(3,5-dimethylphenyl)carbamoyl]-7-[(E)-2-phenylethenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCc1cc(C)cc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@@H]3/C=C/c2ccccc2)c1
InChIInChI=1S/C24H22N4O3/c1-15-10-16(2)12-18(11-15)26-23(29)20-14-25-28-19(9-8-17-6-4-3-5-7-17)13-21(24(30)31)27-22(20)28/h3-14,19,27H,1-2H3,(H,26,29)(H,30,31)/b9-8+/t19-/m0/s1
InChIKeyXYQRIYXFOZXMGP-SGQUHAKNSA-N
XLogP4.40
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S)-3-[(3,5-dimethylphenyl)carbamoyl]-7-[(E)-2-phenylethenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of (7S)-3-[(3,5-dimethylphenyl)carbamoyl]-7-[(E)-2-phenylethenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 136919579) is (7S)-3-[(3,5-dimethylphenyl)carbamoyl]-7-[(E)-2-phenylethenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for (7S)-3-[(3,5-dimethylphenyl)carbamoyl]-7-[(E)-2-phenylethenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for (7S)-3-[(3,5-dimethylphenyl)carbamoyl]-7-[(E)-2-phenylethenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is Cc1cc(C)cc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@@H]3/C=C/c2ccccc2)c1.
What is the InChIKey of (7S)-3-[(3,5-dimethylphenyl)carbamoyl]-7-[(E)-2-phenylethenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is XYQRIYXFOZXMGP-SGQUHAKNSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-15-10-16(2)12-18(11-15)26-23(29)20-14-25-28-19(9-8-17-6-4-3-5-7-17)13-21(24(30)31)27-22(20)28/h3-14,19,27H,1-2H3,(H,26,29)(H,30,31)/b9-8+/t19-/m0/s1.
What are the key properties of (7S)-3-[(3,5-dimethylphenyl)carbamoyl]-7-[(E)-2-phenylethenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
(7S)-3-[(3,5-dimethylphenyl)carbamoyl]-7-[(E)-2-phenylethenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 414.47 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[(3,5-dimethylphenyl)carbamoyl]-7-[(E)-2-phenylethenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 136919579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).