4-[5-[4-(1,3-benzodioxol-5-yl)phenyl]-3-(2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C27H24N4O5 — CID 170949022

IUPAC4-[5-[4-(1,3-benzodioxol-5-yl)phenyl]-3-(2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2ccc(-c3ccc4c(c3)OCO4)cc2)CC1c1ccc2c(c1)NCN2
InChIInChI=1S/C27H24N4O5/c32-26(9-10-27(33)34)31-23(19-5-7-20-22(11-19)29-14-28-20)13-21(30-31)17-3-1-16(2-4-17)18-6-8-24-25(12-18)36-15-35-24/h1-8,11-12,23,28-29H,9-10,13-15H2,(H,33,34)
InChIKeyHKDBUVCJKXYGGH-UHFFFAOYSA-N
MW484.51 g/mol
LogP4.42
Rot. Bonds6

About 4-[5-[4-(1,3-benzodioxol-5-yl)phenyl]-3-(2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[5-[4-(1,3-benzodioxol-5-yl)phenyl]-3-(2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 170949022) has the molecular formula C27H24N4O5 and a molecular weight of 484.51 g/mol. Its IUPAC name is 4-[5-[4-(1,3-benzodioxol-5-yl)phenyl]-3-(2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[4-(1,3-benzodioxol-5-yl)phenyl]-3-(2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID170949022
Molecular FormulaC27H24N4O5
Molecular Weight484.51 g/mol
Exact Mass484.17
IUPAC Name4-[5-[4-(1,3-benzodioxol-5-yl)phenyl]-3-(2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2ccc(-c3ccc4c(c3)OCO4)cc2)CC1c1ccc2c(c1)NCN2
InChIInChI=1S/C27H24N4O5/c32-26(9-10-27(33)34)31-23(19-5-7-20-22(11-19)29-14-28-20)13-21(30-31)17-3-1-16(2-4-17)18-6-8-24-25(12-18)36-15-35-24/h1-8,11-12,23,28-29H,9-10,13-15H2,(H,33,34)
InChIKeyHKDBUVCJKXYGGH-UHFFFAOYSA-N
XLogP4.42
TPSA112.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[5-[4-(1,3-benzodioxol-5-yl)phenyl]-3-(2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[5-(1,3-benzodioxol-5-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 47093538
4-[3-(2,3-dihydro-1H-benzimidazol-5-yl)-5-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 170949178
5-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 74479960
4-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 874250
4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949035
1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 46031045
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93228961
1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 52764217
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93227294
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93228959
4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 846205
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 93227291

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(1,3-benzodioxol-5-yl)phenyl]-3-(2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[4-(1,3-benzodioxol-5-yl)phenyl]-3-(2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 170949022) is 4-[5-[4-(1,3-benzodioxol-5-yl)phenyl]-3-(2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[4-(1,3-benzodioxol-5-yl)phenyl]-3-(2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[4-(1,3-benzodioxol-5-yl)phenyl]-3-(2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1N=C(c2ccc(-c3ccc4c(c3)OCO4)cc2)CC1c1ccc2c(c1)NCN2.
What is the InChIKey of 4-[5-[4-(1,3-benzodioxol-5-yl)phenyl]-3-(2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is HKDBUVCJKXYGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O5/c32-26(9-10-27(33)34)31-23(19-5-7-20-22(11-19)29-14-28-20)13-21(30-31)17-3-1-16(2-4-17)18-6-8-24-25(12-18)36-15-35-24/h1-8,11-12,23,28-29H,9-10,13-15H2,(H,33,34).
What are the key properties of 4-[5-[4-(1,3-benzodioxol-5-yl)phenyl]-3-(2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[5-[4-(1,3-benzodioxol-5-yl)phenyl]-3-(2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 484.51 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(1,3-benzodioxol-5-yl)phenyl]-3-(2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 170949022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).