1-benzyl-N-[3-(hydroxyamino)-3-oxopropyl]pyrazole-3-carboxamide

C14H16N4O3 — CID 118714385

IUPAC1-benzyl-N-[3-(hydroxyamino)-3-oxopropyl]pyrazole-3-carboxamide
SMILESO=C(CCNC(=O)c1ccn(Cc2ccccc2)n1)NO
InChIInChI=1S/C14H16N4O3/c19-13(17-21)6-8-15-14(20)12-7-9-18(16-12)10-11-4-2-1-3-5-11/h1-5,7,9,21H,6,8,10H2,(H,15,20)(H,17,19)
InChIKeyXHCLNUDAHDGFPZ-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.56
Rot. Bonds6

About 1-benzyl-N-[3-(hydroxyamino)-3-oxopropyl]pyrazole-3-carboxamide

1-benzyl-N-[3-(hydroxyamino)-3-oxopropyl]pyrazole-3-carboxamide (PubChem CID 118714385) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-benzyl-N-[3-(hydroxyamino)-3-oxopropyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[3-(hydroxyamino)-3-oxopropyl]pyrazole-3-carboxamide
PubChem CID118714385
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name1-benzyl-N-[3-(hydroxyamino)-3-oxopropyl]pyrazole-3-carboxamide
SMILESO=C(CCNC(=O)c1ccn(Cc2ccccc2)n1)NO
InChIInChI=1S/C14H16N4O3/c19-13(17-21)6-8-15-14(20)12-7-9-18(16-12)10-11-4-2-1-3-5-11/h1-5,7,9,21H,6,8,10H2,(H,15,20)(H,17,19)
InChIKeyXHCLNUDAHDGFPZ-UHFFFAOYSA-N
XLogP0.56
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[3-(hydroxyamino)-3-oxopropyl]pyrazole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[3-(hydroxyamino)-3-oxopropyl]pyrazole-3-carboxamide (CID 118714385) is 1-benzyl-N-[3-(hydroxyamino)-3-oxopropyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[3-(hydroxyamino)-3-oxopropyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[3-(hydroxyamino)-3-oxopropyl]pyrazole-3-carboxamide is O=C(CCNC(=O)c1ccn(Cc2ccccc2)n1)NO.
What is the InChIKey of 1-benzyl-N-[3-(hydroxyamino)-3-oxopropyl]pyrazole-3-carboxamide?
The InChIKey is XHCLNUDAHDGFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c19-13(17-21)6-8-15-14(20)12-7-9-18(16-12)10-11-4-2-1-3-5-11/h1-5,7,9,21H,6,8,10H2,(H,15,20)(H,17,19).
What are the key properties of 1-benzyl-N-[3-(hydroxyamino)-3-oxopropyl]pyrazole-3-carboxamide?
1-benzyl-N-[3-(hydroxyamino)-3-oxopropyl]pyrazole-3-carboxamide has a molecular weight of 288.31 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[3-(hydroxyamino)-3-oxopropyl]pyrazole-3-carboxamide is sourced from PubChem (CID 118714385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).