4-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-5-carboxamide

C19H17ClN4O5 — CID 19476986

IUPAC4-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCOc1ccc(Oc2cc(NC(=O)c3c(Cl)c(C)nn3C)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H17ClN4O5/c1-11-17(20)18(23(2)22-11)19(25)21-12-8-13(24(26)27)10-16(9-12)29-15-6-4-14(28-3)5-7-15/h4-10H,1-3H3,(H,21,25)
InChIKeyDUNBTPLEYVJBQM-UHFFFAOYSA-N
MW416.82 g/mol
LogP4.34
Rot. Bonds6

About 4-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-5-carboxamide

4-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 19476986) has the molecular formula C19H17ClN4O5 and a molecular weight of 416.82 g/mol. Its IUPAC name is 4-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-5-carboxamide
PubChem CID19476986
Molecular FormulaC19H17ClN4O5
Molecular Weight416.82 g/mol
Exact Mass416.09
IUPAC Name4-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCOc1ccc(Oc2cc(NC(=O)c3c(Cl)c(C)nn3C)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H17ClN4O5/c1-11-17(20)18(23(2)22-11)19(25)21-12-8-13(24(26)27)10-16(9-12)29-15-6-4-14(28-3)5-7-15/h4-10H,1-3H3,(H,21,25)
InChIKeyDUNBTPLEYVJBQM-UHFFFAOYSA-N
XLogP4.34
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 54.34
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

3-(4-chloro-3-methylpyrazol-1-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]propanamide
CID 19544054
4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-5-carboxamide
CID 19475871
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19515738
4-chloro-1-ethyl-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19263365
4-chloro-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481619
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541811
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19517507
4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19263666
2-(3,5-dimethylpyrazol-1-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19525830
4-chloro-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481737
4-chloro-N-(2,6-dibromo-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 19476887
4-chloro-N-(3-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267925

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-5-carboxamide (CID 19476986) is 4-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-5-carboxamide is COc1ccc(Oc2cc(NC(=O)c3c(Cl)c(C)nn3C)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is DUNBTPLEYVJBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O5/c1-11-17(20)18(23(2)22-11)19(25)21-12-8-13(24(26)27)10-16(9-12)29-15-6-4-14(28-3)5-7-15/h4-10H,1-3H3,(H,21,25).
What are the key properties of 4-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-5-carboxamide?
4-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 416.82 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 19476986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).