N-[(2-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide

C11H10N4O3 — CID 60979424

IUPACN-[(2-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1ccccc1[N+](=O)[O-])c1cn[nH]c1
InChIInChI=1S/C11H10N4O3/c16-11(9-6-13-14-7-9)12-5-8-3-1-2-4-10(8)15(17)18/h1-4,6-7H,5H2,(H,12,16)(H,13,14)
InChIKeyOAYBRRGUSZRCGM-UHFFFAOYSA-N
MW246.23 g/mol
LogP1.25
Rot. Bonds4

About N-[(2-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide

N-[(2-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide (PubChem CID 60979424) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is N-[(2-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide
PubChem CID60979424
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC NameN-[(2-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1ccccc1[N+](=O)[O-])c1cn[nH]c1
InChIInChI=1S/C11H10N4O3/c16-11(9-6-13-14-7-9)12-5-8-3-1-2-4-10(8)15(17)18/h1-4,6-7H,5H2,(H,12,16)(H,13,14)
InChIKeyOAYBRRGUSZRCGM-UHFFFAOYSA-N
XLogP1.25
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-nitrophenyl)methyl]pyrazine-2-carboxamide
CID 47249635
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 60787998
4-methylsulfanyl-N-[(2-nitrophenyl)methyl]benzamide
CID 78891109
(2-nitrophenyl)methylcarbamic acid
CID 18621803
N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 63078905
2-(2-hydroxyphenyl)-N-[(2-nitrophenyl)methyl]acetamide
CID 24873981
3-(methoxymethyl)-N-[(2-nitrophenyl)methyl]benzamide
CID 87004965
3-amino-N-[(2-nitrophenyl)methyl]pyrazine-2-carboxamide
CID 47290749
4-hydrazinyl-3-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 62242235
5-[(2-nitrophenyl)methylcarbamoyl]furan-3-carboxylic acid
CID 104607472
N-(1H-pyrazol-5-ylmethyl)-1H-pyrazole-4-carboxamide
CID 60975279
2,3-difluoro-N-[(2-nitrophenyl)methyl]pyridine-4-carboxamide
CID 105381119

Frequently Asked Questions

What is the IUPAC name of N-[(2-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(2-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide (CID 60979424) is N-[(2-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(2-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(2-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide is O=C(NCc1ccccc1[N+](=O)[O-])c1cn[nH]c1.
What is the InChIKey of N-[(2-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide?
The InChIKey is OAYBRRGUSZRCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c16-11(9-6-13-14-7-9)12-5-8-3-1-2-4-10(8)15(17)18/h1-4,6-7H,5H2,(H,12,16)(H,13,14).
What are the key properties of N-[(2-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide?
N-[(2-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide has a molecular weight of 246.23 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 60979424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).