4-[(4-pyrazol-1-ylbutanoylamino)methyl]benzoic acid

C15H17N3O3 — CID 119353286

IUPAC4-[(4-pyrazol-1-ylbutanoylamino)methyl]benzoic acid
SMILESO=C(CCCn1cccn1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H17N3O3/c19-14(3-1-9-18-10-2-8-17-18)16-11-12-4-6-13(7-5-12)15(20)21/h2,4-8,10H,1,3,9,11H2,(H,16,19)(H,20,21)
InChIKeyXSJZOLLNXNKORN-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.68
Rot. Bonds7

About 4-[(4-pyrazol-1-ylbutanoylamino)methyl]benzoic acid

4-[(4-pyrazol-1-ylbutanoylamino)methyl]benzoic acid (PubChem CID 119353286) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[(4-pyrazol-1-ylbutanoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-pyrazol-1-ylbutanoylamino)methyl]benzoic acid
PubChem CID119353286
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name4-[(4-pyrazol-1-ylbutanoylamino)methyl]benzoic acid
SMILESO=C(CCCn1cccn1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H17N3O3/c19-14(3-1-9-18-10-2-8-17-18)16-11-12-4-6-13(7-5-12)15(20)21/h2,4-8,10H,1,3,9,11H2,(H,16,19)(H,20,21)
InChIKeyXSJZOLLNXNKORN-UHFFFAOYSA-N
XLogP1.68
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]-3-pyrazol-1-ylpropanamide
CID 81089925
4-[[[5-(ethylamino)-5-oxopentanoyl]amino]methyl]benzoic acid
CID 119165562
4-[[(5-oxo-5-phenylpentanoyl)amino]methyl]benzoic acid
CID 108796178
4-[(E)-3-oxo-3-(3-pyrazol-1-ylpropylamino)prop-1-enyl]benzoic acid
CID 75469085
N-[2-(4-methoxyphenyl)-2-oxoethyl]-4-pyrazol-1-ylbutanamide
CID 71708879
N-benzyl-1-(4-pyrazol-1-ylbutanoyl)piperidine-4-carboxamide
CID 135104743
1-[3-(benzylamino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19622542
N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-pyrazol-1-ylbutanamide
CID 118772891
N-[[4-(aminomethyl)phenyl]methyl]-2-pyrazol-1-ylacetamide
CID 81090478
N-methyl-4-[(3-pyrazol-1-ylpropylamino)methyl]benzamide
CID 115592031
4-[(4-cyclopentylbutanoylamino)methyl]benzoic acid
CID 119165577
4-(2-bromophenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide
CID 47040146

Frequently Asked Questions

What is the IUPAC name of 4-[(4-pyrazol-1-ylbutanoylamino)methyl]benzoic acid?
The IUPAC name of 4-[(4-pyrazol-1-ylbutanoylamino)methyl]benzoic acid (CID 119353286) is 4-[(4-pyrazol-1-ylbutanoylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-pyrazol-1-ylbutanoylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(4-pyrazol-1-ylbutanoylamino)methyl]benzoic acid is O=C(CCCn1cccn1)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(4-pyrazol-1-ylbutanoylamino)methyl]benzoic acid?
The InChIKey is XSJZOLLNXNKORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c19-14(3-1-9-18-10-2-8-17-18)16-11-12-4-6-13(7-5-12)15(20)21/h2,4-8,10H,1,3,9,11H2,(H,16,19)(H,20,21).
What are the key properties of 4-[(4-pyrazol-1-ylbutanoylamino)methyl]benzoic acid?
4-[(4-pyrazol-1-ylbutanoylamino)methyl]benzoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-pyrazol-1-ylbutanoylamino)methyl]benzoic acid is sourced from PubChem (CID 119353286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).