N-(3-amino-3-hydroxyiminopropyl)-1-phenylpyrazole-4-carboxamide

C13H15N5O2 — CID 76948217

IUPACN-(3-amino-3-hydroxyiminopropyl)-1-phenylpyrazole-4-carboxamide
SMILESNC(CCNC(=O)c1cnn(-c2ccccc2)c1)=NO
InChIInChI=1S/C13H15N5O2/c14-12(17-20)6-7-15-13(19)10-8-16-18(9-10)11-4-2-1-3-5-11/h1-5,8-9,20H,6-7H2,(H2,14,17)(H,15,19)
InChIKeyMMWWNHMZMUHVQQ-UHFFFAOYSA-N
MW273.30 g/mol
LogP0.74
Rot. Bonds5

About N-(3-amino-3-hydroxyiminopropyl)-1-phenylpyrazole-4-carboxamide

N-(3-amino-3-hydroxyiminopropyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 76948217) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-1-phenylpyrazole-4-carboxamide
PubChem CID76948217
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-1-phenylpyrazole-4-carboxamide
SMILESNC(CCNC(=O)c1cnn(-c2ccccc2)c1)=NO
InChIInChI=1S/C13H15N5O2/c14-12(17-20)6-7-15-13(19)10-8-16-18(9-10)11-4-2-1-3-5-11/h1-5,8-9,20H,6-7H2,(H2,14,17)(H,15,19)
InChIKeyMMWWNHMZMUHVQQ-UHFFFAOYSA-N
XLogP0.74
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-3-sulfanylidenepropyl)-1-phenylpyrazole-4-carboxamide
CID 55101990
N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1-phenylpyrazole-4-carboxamide
CID 76929282
N-[2-(2-chlorophenyl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 50772841
N-[(2S)-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide
CID 83030878
N-(4-bromopentyl)-1-phenylpyrazole-4-carboxamide
CID 106131314
N-(2-amino-2-oxoethoxy)-1-phenylpyrazole-4-carboxamide
CID 112550736
N-(2-amino-3-hydroxybutyl)-1-phenylpyrazole-4-carboxamide
CID 64541460
1-phenyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrazole-4-carboxamide
CID 42025013
N-(2-aminopentyl)-1-phenylpyrazole-4-carboxamide
CID 115737771
4-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzene-1,4-dicarboxamide
CID 134000714
N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 39302351
N-[2-(2-methoxyphenyl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 27757113

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-1-phenylpyrazole-4-carboxamide (CID 76948217) is N-(3-amino-3-hydroxyiminopropyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-1-phenylpyrazole-4-carboxamide is NC(CCNC(=O)c1cnn(-c2ccccc2)c1)=NO.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is MMWWNHMZMUHVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c14-12(17-20)6-7-15-13(19)10-8-16-18(9-10)11-4-2-1-3-5-11/h1-5,8-9,20H,6-7H2,(H2,14,17)(H,15,19).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-1-phenylpyrazole-4-carboxamide?
N-(3-amino-3-hydroxyiminopropyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 273.30 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyiminopropyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 76948217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).