4-[4-[(3,4-dichlorobenzoyl)amino]pyrazol-1-yl]butanoic acid

C14H13Cl2N3O3 — CID 4919605

IUPAC4-[4-[(3,4-dichlorobenzoyl)amino]pyrazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1cc(NC(=O)c2ccc(Cl)c(Cl)c2)cn1
InChIInChI=1S/C14H13Cl2N3O3/c15-11-4-3-9(6-12(11)16)14(22)18-10-7-17-19(8-10)5-1-2-13(20)21/h3-4,6-8H,1-2,5H2,(H,18,22)(H,20,21)
InChIKeySBVXOYPHCONKDB-UHFFFAOYSA-N
MW342.18 g/mol
LogP3.31
Rot. Bonds6

About 4-[4-[(3,4-dichlorobenzoyl)amino]pyrazol-1-yl]butanoic acid

4-[4-[(3,4-dichlorobenzoyl)amino]pyrazol-1-yl]butanoic acid (PubChem CID 4919605) has the molecular formula C14H13Cl2N3O3 and a molecular weight of 342.18 g/mol. Its IUPAC name is 4-[4-[(3,4-dichlorobenzoyl)amino]pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[(3,4-dichlorobenzoyl)amino]pyrazol-1-yl]butanoic acid
PubChem CID4919605
Molecular FormulaC14H13Cl2N3O3
Molecular Weight342.18 g/mol
Exact Mass341.03
IUPAC Name4-[4-[(3,4-dichlorobenzoyl)amino]pyrazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1cc(NC(=O)c2ccc(Cl)c(Cl)c2)cn1
InChIInChI=1S/C14H13Cl2N3O3/c15-11-4-3-9(6-12(11)16)14(22)18-10-7-17-19(8-10)5-1-2-13(20)21/h3-4,6-8H,1-2,5H2,(H,18,22)(H,20,21)
InChIKeySBVXOYPHCONKDB-UHFFFAOYSA-N
XLogP3.31
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dichloro-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]benzamide
CID 49088730
3-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471125
3-chloro-N-(1-ethylpyrazol-4-yl)-4-hydroxybenzamide
CID 43429927
3-[4-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471099
2-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500506
methyl 2-[4-[(3-chloro-4-fluorobenzoyl)amino]pyrazol-1-yl]acetate
CID 81422798
N-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide
CID 19397600
3-[4-[[1-[(4-bromophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471227
3-chloro-N-(1-ethylpyrazol-4-yl)-4-nitrobenzamide
CID 82781184
1-[3-(3,4-dichloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482906
(4Z)-4-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-4-hydroxyiminobutanoic acid
CID 10271176
3-chloro-4-iodo-N-(1-methylpyrazol-4-yl)benzamide
CID 103734986

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,4-dichlorobenzoyl)amino]pyrazol-1-yl]butanoic acid?
The IUPAC name of 4-[4-[(3,4-dichlorobenzoyl)amino]pyrazol-1-yl]butanoic acid (CID 4919605) is 4-[4-[(3,4-dichlorobenzoyl)amino]pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[(3,4-dichlorobenzoyl)amino]pyrazol-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[(3,4-dichlorobenzoyl)amino]pyrazol-1-yl]butanoic acid is O=C(O)CCCn1cc(NC(=O)c2ccc(Cl)c(Cl)c2)cn1.
What is the InChIKey of 4-[4-[(3,4-dichlorobenzoyl)amino]pyrazol-1-yl]butanoic acid?
The InChIKey is SBVXOYPHCONKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3O3/c15-11-4-3-9(6-12(11)16)14(22)18-10-7-17-19(8-10)5-1-2-13(20)21/h3-4,6-8H,1-2,5H2,(H,18,22)(H,20,21).
What are the key properties of 4-[4-[(3,4-dichlorobenzoyl)amino]pyrazol-1-yl]butanoic acid?
4-[4-[(3,4-dichlorobenzoyl)amino]pyrazol-1-yl]butanoic acid has a molecular weight of 342.18 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,4-dichlorobenzoyl)amino]pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 4919605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).