4-chloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide

C10H11ClN6O3 — CID 135803693

IUPAC4-chloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESCCn1ccc(CNC(=O)c2n[nH]c([N+](=O)[O-])c2Cl)n1
InChIInChI=1S/C10H11ClN6O3/c1-2-16-4-3-6(15-16)5-12-10(18)8-7(11)9(14-13-8)17(19)20/h3-4H,2,5H2,1H3,(H,12,18)(H,13,14)
InChIKeyWSTOMLWFDJFMSV-UHFFFAOYSA-N
MW298.69 g/mol
LogP1.12
Rot. Bonds5

About 4-chloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide

4-chloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135803693) has the molecular formula C10H11ClN6O3 and a molecular weight of 298.69 g/mol. Its IUPAC name is 4-chloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135803693
Molecular FormulaC10H11ClN6O3
Molecular Weight298.69 g/mol
Exact Mass298.06
IUPAC Name4-chloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESCCn1ccc(CNC(=O)c2n[nH]c([N+](=O)[O-])c2Cl)n1
InChIInChI=1S/C10H11ClN6O3/c1-2-16-4-3-6(15-16)5-12-10(18)8-7(11)9(14-13-8)17(19)20/h3-4H,2,5H2,1H3,(H,12,18)(H,13,14)
InChIKeyWSTOMLWFDJFMSV-UHFFFAOYSA-N
XLogP1.12
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.69
LogP ≤ 51.12
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-chloro-5-nitro-N-(pyridin-1-ium-4-ylmethyl)-1H-pyrazole-3-carboxamide
CID 135505052
4-chloro-N-[(4-fluorophenyl)methyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803520
4-chloro-1-ethyl-N-[(1-ethylpyrazol-3-yl)methyl]pyrazole-3-carboxamide
CID 19263433
2-chloro-N-[(1-ethylpyrazol-3-yl)methyl]benzamide
CID 19331013
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]acetamide
CID 19529447
4-chloro-N-[2-(diethylamino)ethyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803768
4-chloro-N-(1-methylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803711
4-chloro-5-nitro-1H-pyrazole-3-carbohydrazide
CID 135645599
N-[(1-ethylpyrazol-3-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 19508279
4-[(4-chloro-5-nitro-1H-pyrazole-3-carbonyl)amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide
CID 135803724
N-[(1-ethylpyrazol-3-yl)methyl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274122
N-[(1-ethylpyrazol-3-yl)methyl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19513078

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide (CID 135803693) is 4-chloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide is CCn1ccc(CNC(=O)c2n[nH]c([N+](=O)[O-])c2Cl)n1.
What is the InChIKey of 4-chloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is WSTOMLWFDJFMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN6O3/c1-2-16-4-3-6(15-16)5-12-10(18)8-7(11)9(14-13-8)17(19)20/h3-4H,2,5H2,1H3,(H,12,18)(H,13,14).
What are the key properties of 4-chloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide?
4-chloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 298.69 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135803693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).