N-[(1-methylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide

C9H10N6O3 — CID 135577428

IUPACN-[(1-methylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESCn1ccc(CNC(=O)c2cc([N+](=O)[O-])[nH]n2)n1
InChIInChI=1S/C9H10N6O3/c1-14-3-2-6(13-14)5-10-9(16)7-4-8(12-11-7)15(17)18/h2-4H,5H2,1H3,(H,10,16)(H,11,12)
InChIKeyPZKNNIKPWOVWBY-UHFFFAOYSA-N
MW250.22 g/mol
LogP-0.02
Rot. Bonds4

About N-[(1-methylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide

N-[(1-methylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135577428) has the molecular formula C9H10N6O3 and a molecular weight of 250.22 g/mol. Its IUPAC name is N-[(1-methylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1-methylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135577428
Molecular FormulaC9H10N6O3
Molecular Weight250.22 g/mol
Exact Mass250.08
IUPAC NameN-[(1-methylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESCn1ccc(CNC(=O)c2cc([N+](=O)[O-])[nH]n2)n1
InChIInChI=1S/C9H10N6O3/c1-14-3-2-6(13-14)5-10-9(16)7-4-8(12-11-7)15(17)18/h2-4H,5H2,1H3,(H,10,16)(H,11,12)
InChIKeyPZKNNIKPWOVWBY-UHFFFAOYSA-N
XLogP-0.02
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329175
4-hydrazinyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 82873656
3-hydrazinyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitrobenzamide
CID 82873539
4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329216
2-amino-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 103877691
4-bromo-N-[(1-methylpyrazol-3-yl)methyl]-1H-pyrazole-5-carboxamide
CID 19329213
5-methyl-N-[(1-methylpyrazol-3-yl)methyl]-1H-pyrazole-4-carboxamide
CID 82873476
6-(ethylamino)-N-[(1-methylpyrazol-3-yl)methyl]pyridazine-3-carboxamide
CID 82875427
3,5-dibromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 103908537
N-[(1-ethylpyrazol-3-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 19508279
2,6-dichloro-N-[(1-methylpyrazol-3-yl)methyl]pyridine-4-carboxamide
CID 82882213
3,4-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19330914

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(1-methylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide (CID 135577428) is N-[(1-methylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(1-methylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(1-methylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide is Cn1ccc(CNC(=O)c2cc([N+](=O)[O-])[nH]n2)n1.
What is the InChIKey of N-[(1-methylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is PZKNNIKPWOVWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O3/c1-14-3-2-6(13-14)5-10-9(16)7-4-8(12-11-7)15(17)18/h2-4H,5H2,1H3,(H,10,16)(H,11,12).
What are the key properties of N-[(1-methylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide?
N-[(1-methylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 250.22 g/mol, XLogP of -0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135577428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).