3-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]propanoic acid

C20H17Cl2N3O3 — CID 146676945

IUPAC3-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C(=O)NCc2ccccc2)c(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C20H17Cl2N3O3/c21-16-7-6-14(10-17(16)22)19-15(12-25(24-19)9-8-18(26)27)20(28)23-11-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11H2,(H,23,28)(H,26,27)
InChIKeyCUCOXONJQDYURW-UHFFFAOYSA-N
MW418.28 g/mol
LogP4.26
Rot. Bonds7

About 3-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]propanoic acid

3-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]propanoic acid (PubChem CID 146676945) has the molecular formula C20H17Cl2N3O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is 3-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]propanoic acid
PubChem CID146676945
Molecular FormulaC20H17Cl2N3O3
Molecular Weight418.28 g/mol
Exact Mass417.06
IUPAC Name3-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C(=O)NCc2ccccc2)c(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C20H17Cl2N3O3/c21-16-7-6-14(10-17(16)22)19-15(12-25(24-19)9-8-18(26)27)20(28)23-11-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11H2,(H,23,28)(H,26,27)
InChIKeyCUCOXONJQDYURW-UHFFFAOYSA-N
XLogP4.26
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Bixafen
CID 11434448
3-[[4-[1-[3-(3,5-Dichlorophenyl)-4-methyl-5-phenylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 141465320
3-[[4-[1-[3-(3,5-Dichlorophenyl)-4-methyl-5-(3-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 141465324
3-[[4-[1-[3-(3,5-Dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 141465346
4-[3-(3,4-Dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]butanoic acid
CID 146676942
3-[3-(3,4-Dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid
CID 146676947
Ethyl 1-(4-azanylbutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate
CID 146676949
3-[[4-[[5-(4-Chlorophenyl)-3-(3,5-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 141465337
2-[1-[[4-[(3,4-Dichlorobenzoyl)amino]phenyl]methyl]-5-methylpyrazol-4-yl]acetic acid
CID 58071701
2-[1-[[4-[(3,4-Dichlorophenyl)methylcarbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071845
1-(2-azanylethyl)-3-(3,4-dichlorophenyl)-~{N}-(phenylmethyl)pyrazole-4-carboxamide
CID 146676946
3-(4-chlorophenyl)-N,1-diphenyl-1H-pyrazole-4-carboxamide
CID 2369334

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]propanoic acid (CID 146676945) is 3-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]propanoic acid is O=C(O)CCn1cc(C(=O)NCc2ccccc2)c(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 3-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]propanoic acid?
The InChIKey is CUCOXONJQDYURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3/c21-16-7-6-14(10-17(16)22)19-15(12-25(24-19)9-8-18(26)27)20(28)23-11-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11H2,(H,23,28)(H,26,27).
What are the key properties of 3-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]propanoic acid?
3-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]propanoic acid has a molecular weight of 418.28 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 146676945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).