1-[(2-chlorophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide

C16H15ClN6O4 — CID 19281816

IUPAC1-[(2-chlorophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide
SMILESO=C(NCCn1cc([N+](=O)[O-])cn1)c1ccn(COc2ccccc2Cl)n1
InChIInChI=1S/C16H15ClN6O4/c17-13-3-1-2-4-15(13)27-11-22-7-5-14(20-22)16(24)18-6-8-21-10-12(9-19-21)23(25)26/h1-5,7,9-10H,6,8,11H2,(H,18,24)
InChIKeyGFFIZOWAENGKPE-UHFFFAOYSA-N
MW390.79 g/mol
LogP2.11
Rot. Bonds8

About 1-[(2-chlorophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide

1-[(2-chlorophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide (PubChem CID 19281816) has the molecular formula C16H15ClN6O4 and a molecular weight of 390.79 g/mol. Its IUPAC name is 1-[(2-chlorophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide
PubChem CID19281816
Molecular FormulaC16H15ClN6O4
Molecular Weight390.79 g/mol
Exact Mass390.08
IUPAC Name1-[(2-chlorophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide
SMILESO=C(NCCn1cc([N+](=O)[O-])cn1)c1ccn(COc2ccccc2Cl)n1
InChIInChI=1S/C16H15ClN6O4/c17-13-3-1-2-4-15(13)27-11-22-7-5-14(20-22)16(24)18-6-8-21-10-12(9-19-21)23(25)26/h1-5,7,9-10H,6,8,11H2,(H,18,24)
InChIKeyGFFIZOWAENGKPE-UHFFFAOYSA-N
XLogP2.11
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.79
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-[4-(2-chlorophenoxy)butyl]-4-nitropyrazole
CID 50999725
1-[(2-chlorophenoxy)methyl]-N-octadecylpyrazole-3-carboxamide
CID 19265104
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
CID 19272652
N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19282919
1-[(2,3-dichlorophenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide
CID 19283215
1-[(2-chlorophenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)pyrazole-3-carboxamide
CID 19265259
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19296849
N-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274189
1-[(2-chlorophenoxy)methyl]-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrazole-3-carboxamide
CID 91947585
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19276748
1-[(2-chlorophenoxy)methyl]-N-(2-fluorophenyl)pyrazole-3-carboxamide
CID 4774958
1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19272698

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(2-chlorophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide (CID 19281816) is 1-[(2-chlorophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2-chlorophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide is O=C(NCCn1cc([N+](=O)[O-])cn1)c1ccn(COc2ccccc2Cl)n1.
What is the InChIKey of 1-[(2-chlorophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide?
The InChIKey is GFFIZOWAENGKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O4/c17-13-3-1-2-4-15(13)27-11-22-7-5-14(20-22)16(24)18-6-8-21-10-12(9-19-21)23(25)26/h1-5,7,9-10H,6,8,11H2,(H,18,24).
What are the key properties of 1-[(2-chlorophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide?
1-[(2-chlorophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide has a molecular weight of 390.79 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19281816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).