2-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid

C13H11Cl2N3O3 — CID 19502903

IUPAC2-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)cn1
InChIInChI=1S/C13H11Cl2N3O3/c1-7(13(20)21)18-6-8(5-16-18)12(19)17-9-2-3-10(14)11(15)4-9/h2-7H,1H3,(H,17,19)(H,20,21)
InChIKeySBUTWJGVHAMPAU-UHFFFAOYSA-N
MW328.16 g/mol
LogP3.09
Rot. Bonds4

About 2-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid

2-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19502903) has the molecular formula C13H11Cl2N3O3 and a molecular weight of 328.16 g/mol. Its IUPAC name is 2-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19502903
Molecular FormulaC13H11Cl2N3O3
Molecular Weight328.16 g/mol
Exact Mass327.02
IUPAC Name2-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)cn1
InChIInChI=1S/C13H11Cl2N3O3/c1-7(13(20)21)18-6-8(5-16-18)12(19)17-9-2-3-10(14)11(15)4-9/h2-7H,1H3,(H,17,19)(H,20,21)
InChIKeySBUTWJGVHAMPAU-UHFFFAOYSA-N
XLogP3.09
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2,6-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19502901
2-[4-[(4-methoxyphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19622155
2-[4-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19502866
2-[4-[(1-ethylpyrazol-4-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504805
2-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500506
N-(3,4-dichlorophenyl)-1-methylpyrrole-3-carboxamide
CID 110863945
3-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471125
2-[4-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19502914
2-[4-[[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504633
2-[4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504677
2-[4-[[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504840
N-(3,4-dichlorophenyl)-4-propan-2-ylbenzamide
CID 896623

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid (CID 19502903) is 2-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid is CC(C(=O)O)n1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)cn1.
What is the InChIKey of 2-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is SBUTWJGVHAMPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O3/c1-7(13(20)21)18-6-8(5-16-18)12(19)17-9-2-3-10(14)11(15)4-9/h2-7H,1H3,(H,17,19)(H,20,21).
What are the key properties of 2-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
2-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 328.16 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19502903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).