2-[(4-chlorophenoxy)methyl]-N-(2-cyano-4-nitrophenyl)pyrazole-3-carboxamide

C18H12ClN5O4 — CID 19507566

IUPAC2-[(4-chlorophenoxy)methyl]-N-(2-cyano-4-nitrophenyl)pyrazole-3-carboxamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)c1ccnn1COc1ccc(Cl)cc1
InChIInChI=1S/C18H12ClN5O4/c19-13-1-4-15(5-2-13)28-11-23-17(7-8-21-23)18(25)22-16-6-3-14(24(26)27)9-12(16)10-20/h1-9H,11H2,(H,22,25)
InChIKeyQKEHUZSXNOUATN-UHFFFAOYSA-N
MW397.78 g/mol
LogP3.61
Rot. Bonds6

About 2-[(4-chlorophenoxy)methyl]-N-(2-cyano-4-nitrophenyl)pyrazole-3-carboxamide

2-[(4-chlorophenoxy)methyl]-N-(2-cyano-4-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 19507566) has the molecular formula C18H12ClN5O4 and a molecular weight of 397.78 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-N-(2-cyano-4-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-N-(2-cyano-4-nitrophenyl)pyrazole-3-carboxamide
PubChem CID19507566
Molecular FormulaC18H12ClN5O4
Molecular Weight397.78 g/mol
Exact Mass397.06
IUPAC Name2-[(4-chlorophenoxy)methyl]-N-(2-cyano-4-nitrophenyl)pyrazole-3-carboxamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)c1ccnn1COc1ccc(Cl)cc1
InChIInChI=1S/C18H12ClN5O4/c19-13-1-4-15(5-2-13)28-11-23-17(7-8-21-23)18(25)22-16-6-3-14(24(26)27)9-12(16)10-20/h1-9H,11H2,(H,22,25)
InChIKeyQKEHUZSXNOUATN-UHFFFAOYSA-N
XLogP3.61
TPSA123.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.78
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[(4-chlorophenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)pyrazole-3-carboxamide
CID 19507397
2-[(4-chlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19507567
N-(2-chloro-5-nitrophenyl)-2-ethylpyrazole-3-carboxamide
CID 19475346
2-[(4-chlorophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide
CID 19507442
2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxylate
CID 7017629
2-[(4-chlorophenoxy)methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide
CID 19507558
2-[(2-chlorophenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)pyrazole-3-carboxamide
CID 19507024
2-[(4-chlorophenoxy)methyl]-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19338784
1-[(4-chlorophenyl)methyl]-N-(2-cyano-4-nitrophenyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 43996297
N-butan-2-yl-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19507416
3-(4-chloropyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)propanamide
CID 19539686
N-(2-chloro-4-nitrophenyl)-2-(4-chlorophenoxy)acetamide
CID 2832007

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-N-(2-cyano-4-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-N-(2-cyano-4-nitrophenyl)pyrazole-3-carboxamide (CID 19507566) is 2-[(4-chlorophenoxy)methyl]-N-(2-cyano-4-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-N-(2-cyano-4-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-N-(2-cyano-4-nitrophenyl)pyrazole-3-carboxamide is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)c1ccnn1COc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-N-(2-cyano-4-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is QKEHUZSXNOUATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5O4/c19-13-1-4-15(5-2-13)28-11-23-17(7-8-21-23)18(25)22-16-6-3-14(24(26)27)9-12(16)10-20/h1-9H,11H2,(H,22,25).
What are the key properties of 2-[(4-chlorophenoxy)methyl]-N-(2-cyano-4-nitrophenyl)pyrazole-3-carboxamide?
2-[(4-chlorophenoxy)methyl]-N-(2-cyano-4-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 397.78 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-N-(2-cyano-4-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19507566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).