N-(1-benzylpyrazol-3-yl)-4-chloro-5-nitro-1H-pyrazole-3-carboxamide

C14H11ClN6O3 — CID 135401353

IUPACN-(1-benzylpyrazol-3-yl)-4-chloro-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1ccn(Cc2ccccc2)n1)c1n[nH]c([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H11ClN6O3/c15-11-12(17-18-13(11)21(23)24)14(22)16-10-6-7-20(19-10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,18)(H,16,19,22)
InChIKeyJMTYOGKXLZBBGH-UHFFFAOYSA-N
MW346.73 g/mol
LogP2.47
Rot. Bonds5

About N-(1-benzylpyrazol-3-yl)-4-chloro-5-nitro-1H-pyrazole-3-carboxamide

N-(1-benzylpyrazol-3-yl)-4-chloro-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135401353) has the molecular formula C14H11ClN6O3 and a molecular weight of 346.73 g/mol. Its IUPAC name is N-(1-benzylpyrazol-3-yl)-4-chloro-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpyrazol-3-yl)-4-chloro-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135401353
Molecular FormulaC14H11ClN6O3
Molecular Weight346.73 g/mol
Exact Mass346.06
IUPAC NameN-(1-benzylpyrazol-3-yl)-4-chloro-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1ccn(Cc2ccccc2)n1)c1n[nH]c([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H11ClN6O3/c15-11-12(17-18-13(11)21(23)24)14(22)16-10-6-7-20(19-10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,18)(H,16,19,22)
InChIKeyJMTYOGKXLZBBGH-UHFFFAOYSA-N
XLogP2.47
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.73
LogP ≤ 52.47
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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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrazol-3-yl)-4-chloro-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(1-benzylpyrazol-3-yl)-4-chloro-5-nitro-1H-pyrazole-3-carboxamide (CID 135401353) is N-(1-benzylpyrazol-3-yl)-4-chloro-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(1-benzylpyrazol-3-yl)-4-chloro-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(1-benzylpyrazol-3-yl)-4-chloro-5-nitro-1H-pyrazole-3-carboxamide is O=C(Nc1ccn(Cc2ccccc2)n1)c1n[nH]c([N+](=O)[O-])c1Cl.
What is the InChIKey of N-(1-benzylpyrazol-3-yl)-4-chloro-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is JMTYOGKXLZBBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN6O3/c15-11-12(17-18-13(11)21(23)24)14(22)16-10-6-7-20(19-10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,18)(H,16,19,22).
What are the key properties of N-(1-benzylpyrazol-3-yl)-4-chloro-5-nitro-1H-pyrazole-3-carboxamide?
N-(1-benzylpyrazol-3-yl)-4-chloro-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 346.73 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrazol-3-yl)-4-chloro-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135401353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).