1-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)pyrazole-3-carboxamide

C16H12ClN7O4 — CID 19272687

IUPAC1-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)pyrazole-3-carboxamide
SMILESCn1ncc(C#N)c1NC(=O)c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C16H12ClN7O4/c1-22-15(10(7-18)8-19-22)20-16(25)13-4-5-23(21-13)9-28-14-3-2-11(24(26)27)6-12(14)17/h2-6,8H,9H2,1H3,(H,20,25)
InChIKeyZTGLZKJJKNASSP-UHFFFAOYSA-N
MW401.77 g/mol
LogP2.34
Rot. Bonds6

About 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)pyrazole-3-carboxamide

1-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)pyrazole-3-carboxamide (PubChem CID 19272687) has the molecular formula C16H12ClN7O4 and a molecular weight of 401.77 g/mol. Its IUPAC name is 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)pyrazole-3-carboxamide
PubChem CID19272687
Molecular FormulaC16H12ClN7O4
Molecular Weight401.77 g/mol
Exact Mass401.06
IUPAC Name1-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)pyrazole-3-carboxamide
SMILESCn1ncc(C#N)c1NC(=O)c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C16H12ClN7O4/c1-22-15(10(7-18)8-19-22)20-16(25)13-4-5-23(21-13)9-28-14-3-2-11(24(26)27)6-12(14)17/h2-6,8H,9H2,1H3,(H,20,25)
InChIKeyZTGLZKJJKNASSP-UHFFFAOYSA-N
XLogP2.34
TPSA140.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.77
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

N-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19272676
1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19272698
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19276748
5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide
CID 19463617
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
CID 19272652
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazole-3-carboxamide
CID 19276739
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide
CID 19276837
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19276880
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19274647
1-[(2-chloro-5-methylphenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide
CID 19275593
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19276826
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19276879

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)pyrazole-3-carboxamide (CID 19272687) is 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)pyrazole-3-carboxamide is Cn1ncc(C#N)c1NC(=O)c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1.
What is the InChIKey of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)pyrazole-3-carboxamide?
The InChIKey is ZTGLZKJJKNASSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN7O4/c1-22-15(10(7-18)8-19-22)20-16(25)13-4-5-23(21-13)9-28-14-3-2-11(24(26)27)6-12(14)17/h2-6,8H,9H2,1H3,(H,20,25).
What are the key properties of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)pyrazole-3-carboxamide?
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)pyrazole-3-carboxamide has a molecular weight of 401.77 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 19272687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).