N-[3-(2-amino-2-hydroxyiminoethoxy)phenyl]-1H-pyrazole-5-carboxamide

C12H13N5O3 — CID 76983796

IUPACN-[3-(2-amino-2-hydroxyiminoethoxy)phenyl]-1H-pyrazole-5-carboxamide
SMILESNC(COc1cccc(NC(=O)c2ccn[nH]2)c1)=NO
InChIInChI=1S/C12H13N5O3/c13-11(17-19)7-20-9-3-1-2-8(6-9)15-12(18)10-4-5-14-16-10/h1-6,19H,7H2,(H2,13,17)(H,14,16)(H,15,18)
InChIKeyVUAWFLVSPDTHGX-UHFFFAOYSA-N
MW275.27 g/mol
LogP0.79
Rot. Bonds5

About N-[3-(2-amino-2-hydroxyiminoethoxy)phenyl]-1H-pyrazole-5-carboxamide

N-[3-(2-amino-2-hydroxyiminoethoxy)phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 76983796) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is N-[3-(2-amino-2-hydroxyiminoethoxy)phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-2-hydroxyiminoethoxy)phenyl]-1H-pyrazole-5-carboxamide
PubChem CID76983796
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC NameN-[3-(2-amino-2-hydroxyiminoethoxy)phenyl]-1H-pyrazole-5-carboxamide
SMILESNC(COc1cccc(NC(=O)c2ccn[nH]2)c1)=NO
InChIInChI=1S/C12H13N5O3/c13-11(17-19)7-20-9-3-1-2-8(6-9)15-12(18)10-4-5-14-16-10/h1-6,19H,7H2,(H2,13,17)(H,14,16)(H,15,18)
InChIKeyVUAWFLVSPDTHGX-UHFFFAOYSA-N
XLogP0.79
TPSA125.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.79
H-Bond Donors ≤ 54
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-(2-amino-2-hydroxyiminoethoxy)phenyl]-1,2-oxazole-3-carboxamide
CID 76930127
N-[3-(2-amino-2-hydroxyiminoethoxy)phenyl]-2,2-dimethylbutanamide
CID 76953556
N-[3-(chloromethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 114293227
N-[3-[(2Z)-2-amino-2-hydroxyiminoethoxy]phenyl]-5-methyloxolane-2-carboxamide
CID 81330665
2-[3-[1-(1H-pyrazol-5-yl)ethylamino]phenoxy]acetamide
CID 54881785
N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]pyridine-4-carboxamide
CID 34273229
N'-hydroxy-2-[3-(2-methylpropylsulfamoylamino)phenoxy]ethanimidamide
CID 114816568
N-[3-(aminomethyl)-4-ethoxyphenyl]-1H-pyrazole-5-carboxamide
CID 63755308
N-(6-bromo-3-pyridinyl)-1H-pyrazole-5-carboxamide
CID 103789326
N-[3-(2-amino-2-oxoethoxy)phenyl]-3-oxobutanamide
CID 61251264
4-carbamothioyl-N-(3-ethoxyphenyl)benzamide
CID 61242679
N-[3-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-1H-pyrazole-5-carboxamide
CID 75370264

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-2-hydroxyiminoethoxy)phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3-(2-amino-2-hydroxyiminoethoxy)phenyl]-1H-pyrazole-5-carboxamide (CID 76983796) is N-[3-(2-amino-2-hydroxyiminoethoxy)phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-(2-amino-2-hydroxyiminoethoxy)phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-(2-amino-2-hydroxyiminoethoxy)phenyl]-1H-pyrazole-5-carboxamide is NC(COc1cccc(NC(=O)c2ccn[nH]2)c1)=NO.
What is the InChIKey of N-[3-(2-amino-2-hydroxyiminoethoxy)phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is VUAWFLVSPDTHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c13-11(17-19)7-20-9-3-1-2-8(6-9)15-12(18)10-4-5-14-16-10/h1-6,19H,7H2,(H2,13,17)(H,14,16)(H,15,18).
What are the key properties of N-[3-(2-amino-2-hydroxyiminoethoxy)phenyl]-1H-pyrazole-5-carboxamide?
N-[3-(2-amino-2-hydroxyiminoethoxy)phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 275.27 g/mol, XLogP of 0.79, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-2-hydroxyiminoethoxy)phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 76983796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).