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

C19H17ClN4O5 — CID 19507397

IUPAC2-[(4-chlorophenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)pyrazole-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2ccnn2COc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17ClN4O5/c1-2-28-15-7-8-16(18(11-15)24(26)27)22-19(25)17-9-10-21-23(17)12-29-14-5-3-13(20)4-6-14/h3-11H,2,12H2,1H3,(H,22,25)
InChIKeyCRQGHIYIQYULFN-UHFFFAOYSA-N
MW416.82 g/mol
LogP4.13
Rot. Bonds8

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

2-[(4-chlorophenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 19507397) has the molecular formula C19H17ClN4O5 and a molecular weight of 416.82 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)pyrazole-3-carboxamide
PubChem CID19507397
Molecular FormulaC19H17ClN4O5
Molecular Weight416.82 g/mol
Exact Mass416.09
IUPAC Name2-[(4-chlorophenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)pyrazole-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2ccnn2COc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17ClN4O5/c1-2-28-15-7-8-16(18(11-15)24(26)27)22-19(25)17-9-10-21-23(17)12-29-14-5-3-13(20)4-6-14/h3-11H,2,12H2,1H3,(H,22,25)
InChIKeyCRQGHIYIQYULFN-UHFFFAOYSA-N
XLogP4.13
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 54.13
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-(2-cyano-4-nitrophenyl)pyrazole-3-carboxamide
CID 19507566
3-(4-chlorophenyl)-N-(4-ethoxy-2-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 19509397
2-[(4-chlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19507567
N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]-2-methylpyrazole-3-carboxamide
CID 23740238
2-N,6-N-bis(4-ethoxy-2-nitrophenyl)pyridine-2,6-dicarboxamide
CID 4079901
N-(4-ethoxy-2-nitrophenyl)-4-iodo-1-methylpyrazole-5-carboxamide
CID 19476108
5-chloro-N-(4-ethoxy-2-nitrophenyl)-2-methoxybenzamide
CID 2933842
2-[(4-chlorophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide
CID 19507442
N-(4-ethoxy-2-nitrophenyl)-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269304
4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methylpyrazole-5-carboxamide
CID 19475048
N-(4-ethoxy-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19416918
N-(4-ethoxy-2-nitrophenyl)-5-[(4-ethoxyphenoxy)methyl]furan-2-carboxamide
CID 19413316

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)pyrazole-3-carboxamide (CID 19507397) is 2-[(4-chlorophenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)pyrazole-3-carboxamide is CCOc1ccc(NC(=O)c2ccnn2COc2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is CRQGHIYIQYULFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O5/c1-2-28-15-7-8-16(18(11-15)24(26)27)22-19(25)17-9-10-21-23(17)12-29-14-5-3-13(20)4-6-14/h3-11H,2,12H2,1H3,(H,22,25).
What are the key properties of 2-[(4-chlorophenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)pyrazole-3-carboxamide?
2-[(4-chlorophenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 416.82 g/mol, XLogP of 4.13, 8 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-(4-ethoxy-2-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19507397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).