4-chloro-5-nitro-N-(pyridin-1-ium-4-ylmethyl)-1H-pyrazole-3-carboxamide

C10H9ClN5O3+ — CID 135505052

IUPAC4-chloro-5-nitro-N-(pyridin-1-ium-4-ylmethyl)-1H-pyrazole-3-carboxamide
SMILESO=C(NCc1cc[nH+]cc1)c1n[nH]c([N+](=O)[O-])c1Cl
InChIInChI=1S/C10H8ClN5O3/c11-7-8(14-15-9(7)16(18)19)10(17)13-5-6-1-3-12-4-2-6/h1-4H,5H2,(H,13,17)(H,14,15)/p+1
InChIKeyLFJKXYFGVZWMPE-UHFFFAOYSA-O
MW282.67 g/mol
LogP0.72
Rot. Bonds4

About 4-chloro-5-nitro-N-(pyridin-1-ium-4-ylmethyl)-1H-pyrazole-3-carboxamide

4-chloro-5-nitro-N-(pyridin-1-ium-4-ylmethyl)-1H-pyrazole-3-carboxamide (PubChem CID 135505052) has the molecular formula C10H9ClN5O3+ and a molecular weight of 282.67 g/mol. Its IUPAC name is 4-chloro-5-nitro-N-(pyridin-1-ium-4-ylmethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-nitro-N-(pyridin-1-ium-4-ylmethyl)-1H-pyrazole-3-carboxamide
PubChem CID135505052
Molecular FormulaC10H9ClN5O3+
Molecular Weight282.67 g/mol
Exact Mass282.04
IUPAC Name4-chloro-5-nitro-N-(pyridin-1-ium-4-ylmethyl)-1H-pyrazole-3-carboxamide
SMILESO=C(NCc1cc[nH+]cc1)c1n[nH]c([N+](=O)[O-])c1Cl
InChIInChI=1S/C10H8ClN5O3/c11-7-8(14-15-9(7)16(18)19)10(17)13-5-6-1-3-12-4-2-6/h1-4H,5H2,(H,13,17)(H,14,15)/p+1
InChIKeyLFJKXYFGVZWMPE-UHFFFAOYSA-O
XLogP0.72
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.67
LogP ≤ 50.72
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

4-chloro-N-[(4-fluorophenyl)methyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803520
4-chloro-5-nitro-1H-pyrazole-3-carbohydrazide
CID 135645599
4-chloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803693
4-chloro-N-[2-(diethylamino)ethyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803768
4-chloro-5-nitro-N-(4-phenylmethoxyphenyl)-1H-pyrazole-3-carboxamide
CID 135521934
4-chloro-N-cyclopentyl-5-nitro-1H-pyrazole-3-carboxamide
CID 135567957
4-chloro-N-(2-hydroxy-5-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803794
N-(5-bromo-2-pyridinyl)-4-chloro-5-nitro-1H-pyrazole-3-carboxamide
CID 135803518
4-chloro-N-(1-methylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803711
4-chloro-N-cyclohexyl-5-nitro-1H-pyrazole-3-carboxamide
CID 135803610
4-[(4-chloro-5-nitro-1H-pyrazole-3-carbonyl)amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide
CID 135803724
4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803714

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-nitro-N-(pyridin-1-ium-4-ylmethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-5-nitro-N-(pyridin-1-ium-4-ylmethyl)-1H-pyrazole-3-carboxamide (CID 135505052) is 4-chloro-5-nitro-N-(pyridin-1-ium-4-ylmethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-5-nitro-N-(pyridin-1-ium-4-ylmethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-5-nitro-N-(pyridin-1-ium-4-ylmethyl)-1H-pyrazole-3-carboxamide is O=C(NCc1cc[nH+]cc1)c1n[nH]c([N+](=O)[O-])c1Cl.
What is the InChIKey of 4-chloro-5-nitro-N-(pyridin-1-ium-4-ylmethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is LFJKXYFGVZWMPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H8ClN5O3/c11-7-8(14-15-9(7)16(18)19)10(17)13-5-6-1-3-12-4-2-6/h1-4H,5H2,(H,13,17)(H,14,15)/p+1.
What are the key properties of 4-chloro-5-nitro-N-(pyridin-1-ium-4-ylmethyl)-1H-pyrazole-3-carboxamide?
4-chloro-5-nitro-N-(pyridin-1-ium-4-ylmethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 282.67 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-nitro-N-(pyridin-1-ium-4-ylmethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135505052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).