1-[(4-chloro-3-methylphenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide

C18H15ClN4O4 — CID 19271313

IUPAC1-[(4-chloro-3-methylphenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
SMILESCc1cc(OCn2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)n2)ccc1Cl
InChIInChI=1S/C18H15ClN4O4/c1-12-10-15(6-7-16(12)19)27-11-22-9-8-17(21-22)18(24)20-13-2-4-14(5-3-13)23(25)26/h2-10H,11H2,1H3,(H,20,24)
InChIKeyDKGYSPTWQBUXEI-UHFFFAOYSA-N
MW386.80 g/mol
LogP4.04
Rot. Bonds6

About 1-[(4-chloro-3-methylphenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide

1-[(4-chloro-3-methylphenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 19271313) has the molecular formula C18H15ClN4O4 and a molecular weight of 386.80 g/mol. Its IUPAC name is 1-[(4-chloro-3-methylphenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chloro-3-methylphenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
PubChem CID19271313
Molecular FormulaC18H15ClN4O4
Molecular Weight386.80 g/mol
Exact Mass386.08
IUPAC Name1-[(4-chloro-3-methylphenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
SMILESCc1cc(OCn2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)n2)ccc1Cl
InChIInChI=1S/C18H15ClN4O4/c1-12-10-15(6-7-16(12)19)27-11-22-9-8-17(21-22)18(24)20-13-2-4-14(5-3-13)23(25)26/h2-10H,11H2,1H3,(H,20,24)
InChIKeyDKGYSPTWQBUXEI-UHFFFAOYSA-N
XLogP4.04
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.80
LogP ≤ 54.04
H-Bond Donors ≤ 51
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

1-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19271444
1-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide
CID 19271404
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273457
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19274647
dimethyl 5-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate
CID 19271311
N-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19272676
1-[(4-chloro-3-methylphenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-3-carboxamide
CID 17021937
1-[(4-chloro-3-methylphenoxy)methyl]-N-cyclopropylpyrazole-3-carboxamide
CID 19271346
1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19273936
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19268738
1-[(4-chlorophenoxy)methyl]-N-(4-chlorophenyl)pyrazole-3-carboxamide
CID 17021150
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19275361

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-methylphenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-chloro-3-methylphenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide (CID 19271313) is 1-[(4-chloro-3-methylphenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-chloro-3-methylphenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-chloro-3-methylphenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide is Cc1cc(OCn2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)n2)ccc1Cl.
What is the InChIKey of 1-[(4-chloro-3-methylphenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is DKGYSPTWQBUXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O4/c1-12-10-15(6-7-16(12)19)27-11-22-9-8-17(21-22)18(24)20-13-2-4-14(5-3-13)23(25)26/h2-10H,11H2,1H3,(H,20,24).
What are the key properties of 1-[(4-chloro-3-methylphenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide?
1-[(4-chloro-3-methylphenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 386.80 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-methylphenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19271313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).