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

C14H15N3O3 — CID 19622542

IUPAC1-[3-(benzylamino)-3-oxopropyl]pyrazole-4-carboxylic acid
SMILESO=C(CCn1cc(C(=O)O)cn1)NCc1ccccc1
InChIInChI=1S/C14H15N3O3/c18-13(15-8-11-4-2-1-3-5-11)6-7-17-10-12(9-16-17)14(19)20/h1-5,9-10H,6-8H2,(H,15,18)(H,19,20)
InChIKeyQQVFTIULJCOTNU-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.29
Rot. Bonds6

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

1-[3-(benzylamino)-3-oxopropyl]pyrazole-4-carboxylic acid (PubChem CID 19622542) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 1-[3-(benzylamino)-3-oxopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(benzylamino)-3-oxopropyl]pyrazole-4-carboxylic acid
PubChem CID19622542
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name1-[3-(benzylamino)-3-oxopropyl]pyrazole-4-carboxylic acid
SMILESO=C(CCn1cc(C(=O)O)cn1)NCc1ccccc1
InChIInChI=1S/C14H15N3O3/c18-13(15-8-11-4-2-1-3-5-11)6-7-17-10-12(9-16-17)14(19)20/h1-5,9-10H,6-8H2,(H,15,18)(H,19,20)
InChIKeyQQVFTIULJCOTNU-UHFFFAOYSA-N
XLogP1.29
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19622573
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482886
1-[3-(4-acetamidoanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482893
2-(4-aminopyrazol-1-yl)-N-benzylacetamide
CID 28973852
1-[3-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]propyl]pyrazole-4-carboxylic acid
CID 19483026
1-[3-[3-(4-methylpyrazol-1-yl)propylamino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483106
1-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483150
1-[3-(3-chloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482990
3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzoic acid
CID 108767672
1-[3-(3,4-dichloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482906
1-[3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]propyl]pyrazole-4-carboxylic acid
CID 19483193
1-[3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483009

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzylamino)-3-oxopropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-(benzylamino)-3-oxopropyl]pyrazole-4-carboxylic acid (CID 19622542) is 1-[3-(benzylamino)-3-oxopropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-(benzylamino)-3-oxopropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-(benzylamino)-3-oxopropyl]pyrazole-4-carboxylic acid is O=C(CCn1cc(C(=O)O)cn1)NCc1ccccc1.
What is the InChIKey of 1-[3-(benzylamino)-3-oxopropyl]pyrazole-4-carboxylic acid?
The InChIKey is QQVFTIULJCOTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c18-13(15-8-11-4-2-1-3-5-11)6-7-17-10-12(9-16-17)14(19)20/h1-5,9-10H,6-8H2,(H,15,18)(H,19,20).
What are the key properties of 1-[3-(benzylamino)-3-oxopropyl]pyrazole-4-carboxylic acid?
1-[3-(benzylamino)-3-oxopropyl]pyrazole-4-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzylamino)-3-oxopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19622542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).