4-[(4-chloropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]benzamide

C24H19ClN4O5 — CID 17021971

IUPAC4-[(4-chloropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]benzamide
SMILESCOc1ccccc1Oc1cc(NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C24H19ClN4O5/c1-33-22-4-2-3-5-23(22)34-21-11-19(10-20(12-21)29(31)32)27-24(30)17-8-6-16(7-9-17)14-28-15-18(25)13-26-28/h2-13,15H,14H2,1H3,(H,27,30)
InChIKeyIIDQBTJFMZBANA-UHFFFAOYSA-N
MW478.89 g/mol
LogP5.55
Rot. Bonds8

About 4-[(4-chloropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]benzamide

4-[(4-chloropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]benzamide (PubChem CID 17021971) has the molecular formula C24H19ClN4O5 and a molecular weight of 478.89 g/mol. Its IUPAC name is 4-[(4-chloropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]benzamide.

Molecular Properties

Compound Name4-[(4-chloropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]benzamide
PubChem CID17021971
Molecular FormulaC24H19ClN4O5
Molecular Weight478.89 g/mol
Exact Mass478.10
IUPAC Name4-[(4-chloropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]benzamide
SMILESCOc1ccccc1Oc1cc(NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C24H19ClN4O5/c1-33-22-4-2-3-5-23(22)34-21-11-19(10-20(12-21)29(31)32)27-24(30)17-8-6-16(7-9-17)14-28-15-18(25)13-26-28/h2-13,15H,14H2,1H3,(H,27,30)
InChIKeyIIDQBTJFMZBANA-UHFFFAOYSA-N
XLogP5.55
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.89
LogP ≤ 55.55
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

N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460915
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-1-methylpyrazole-4-carboxamide
CID 19474688
3-(4-chloropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide
CID 19539558
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 19463175
3-(4-chloropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19542075
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19539679
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19465272
2-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500742
N-(3-methoxy-5-nitrophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19459182
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-2-(4-methylpyrazol-1-yl)propanamide
CID 19534540
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19440785
N-(2,5-dichlorophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 1225788

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]benzamide?
The IUPAC name of 4-[(4-chloropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]benzamide (CID 17021971) is 4-[(4-chloropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]benzamide.
What is the SMILES notation for 4-[(4-chloropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]benzamide?
The canonical SMILES for 4-[(4-chloropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]benzamide is COc1ccccc1Oc1cc(NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-chloropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]benzamide?
The InChIKey is IIDQBTJFMZBANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O5/c1-33-22-4-2-3-5-23(22)34-21-11-19(10-20(12-21)29(31)32)27-24(30)17-8-6-16(7-9-17)14-28-15-18(25)13-26-28/h2-13,15H,14H2,1H3,(H,27,30).
What are the key properties of 4-[(4-chloropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]benzamide?
4-[(4-chloropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]benzamide has a molecular weight of 478.89 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]benzamide is sourced from PubChem (CID 17021971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).