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

C13H11Cl2N3O3 — CID 19471125

IUPAC3-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)cn1
InChIInChI=1S/C13H11Cl2N3O3/c14-10-2-1-9(5-11(10)15)17-13(21)8-6-16-18(7-8)4-3-12(19)20/h1-2,5-7H,3-4H2,(H,17,21)(H,19,20)
InChIKeyGOOFDDIRGIIMKY-UHFFFAOYSA-N
MW328.16 g/mol
LogP2.92
Rot. Bonds5

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

3-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19471125) has the molecular formula C13H11Cl2N3O3 and a molecular weight of 328.16 g/mol. Its IUPAC name is 3-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19471125
Molecular FormulaC13H11Cl2N3O3
Molecular Weight328.16 g/mol
Exact Mass327.02
IUPAC Name3-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)cn1
InChIInChI=1S/C13H11Cl2N3O3/c14-10-2-1-9(5-11(10)15)17-13(21)8-6-16-18(7-8)4-3-12(19)20/h1-2,5-7H,3-4H2,(H,17,21)(H,19,20)
InChIKeyGOOFDDIRGIIMKY-UHFFFAOYSA-N
XLogP2.92
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500506
1-[3-(3,4-dichloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482906
3-[4-[(4-propan-2-ylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471152
4-[4-[(3,4-dichlorobenzoyl)amino]pyrazol-1-yl]butanoic acid
CID 4919605
3-[4-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471099
3-[4-[[4-(diethylamino)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471097
3-[4-[[4-(difluoromethoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471272
3-(4-bromopyrazol-1-yl)-N-(3,4-dichlorophenyl)propanamide
CID 19561665
3-[4-[[1-[(4-bromophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471227
3-[4-[[1-(methoxymethyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471366
3-[4-[(4-methyl-3,5-dinitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471305
3-[4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471259

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid (CID 19471125) is 3-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid is O=C(O)CCn1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)cn1.
What is the InChIKey of 3-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is GOOFDDIRGIIMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O3/c14-10-2-1-9(5-11(10)15)17-13(21)8-6-16-18(7-8)4-3-12(19)20/h1-2,5-7H,3-4H2,(H,17,21)(H,19,20).
What are the key properties of 3-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
3-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 328.16 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19471125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).