1-[3-(3-chloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid

C13H12ClN3O3 — CID 19482990

IUPAC1-[3-(3-chloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
SMILESO=C(CCn1cc(C(=O)O)cn1)Nc1cccc(Cl)c1
InChIInChI=1S/C13H12ClN3O3/c14-10-2-1-3-11(6-10)16-12(18)4-5-17-8-9(7-15-17)13(19)20/h1-3,6-8H,4-5H2,(H,16,18)(H,19,20)
InChIKeyCMNBHBFVLDEQQA-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.26
Rot. Bonds5

About 1-[3-(3-chloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid

1-[3-(3-chloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid (PubChem CID 19482990) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 1-[3-(3-chloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-chloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
PubChem CID19482990
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name1-[3-(3-chloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
SMILESO=C(CCn1cc(C(=O)O)cn1)Nc1cccc(Cl)c1
InChIInChI=1S/C13H12ClN3O3/c14-10-2-1-3-11(6-10)16-12(18)4-5-17-8-9(7-15-17)13(19)20/h1-3,6-8H,4-5H2,(H,16,18)(H,19,20)
InChIKeyCMNBHBFVLDEQQA-UHFFFAOYSA-N
XLogP2.26
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3,4-dichloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482906
1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrazole-4-carboxylic acid
CID 19482868
1-[3-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]propyl]pyrazole-4-carboxylic acid
CID 19483026
1-[3-(3,4-dimethylanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482916
1-[3-(4-acetamidoanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482893
1-[3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483009
1-[3-[3-chloro-4-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483030
1-[3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]propyl]pyrazole-4-carboxylic acid
CID 19483193
1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502590
1-[2-(3-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 43565364
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502522
1-[3-(benzylamino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19622542

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-(3-chloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid (CID 19482990) is 1-[3-(3-chloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-(3-chloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-(3-chloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid is O=C(CCn1cc(C(=O)O)cn1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-[3-(3-chloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid?
The InChIKey is CMNBHBFVLDEQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c14-10-2-1-3-11(6-10)16-12(18)4-5-17-8-9(7-15-17)13(19)20/h1-3,6-8H,4-5H2,(H,16,18)(H,19,20).
What are the key properties of 1-[3-(3-chloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid?
1-[3-(3-chloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid has a molecular weight of 293.71 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19482990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).