4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide

C21H21ClN4O5 — CID 19338598

IUPAC4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide
SMILESCCOc1ccc(Cn2cc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cn2)cc1OCC
InChIInChI=1S/C21H21ClN4O5/c1-3-30-19-8-5-14(9-20(19)31-4-2)12-25-13-16(11-23-25)24-21(27)15-6-7-17(22)18(10-15)26(28)29/h5-11,13H,3-4,12H2,1-2H3,(H,24,27)
InChIKeyVYHIGQIVAXFGAS-UHFFFAOYSA-N
MW444.88 g/mol
LogP4.54
Rot. Bonds9

About 4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide

4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide (PubChem CID 19338598) has the molecular formula C21H21ClN4O5 and a molecular weight of 444.88 g/mol. Its IUPAC name is 4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide
PubChem CID19338598
Molecular FormulaC21H21ClN4O5
Molecular Weight444.88 g/mol
Exact Mass444.12
IUPAC Name4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide
SMILESCCOc1ccc(Cn2cc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cn2)cc1OCC
InChIInChI=1S/C21H21ClN4O5/c1-3-30-19-8-5-14(9-20(19)31-4-2)12-25-13-16(11-23-25)24-21(27)15-6-7-17(22)18(10-15)26(28)29/h5-11,13H,3-4,12H2,1-2H3,(H,24,27)
InChIKeyVYHIGQIVAXFGAS-UHFFFAOYSA-N
XLogP4.54
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 54.54
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-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide
CID 19397600
4-chloro-N-[1-(ethoxymethyl)pyrazol-4-yl]-3-nitrobenzamide
CID 19340667
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide
CID 1223837
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480779
2,3-dichloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]benzamide
CID 19338545
3,4-diethoxy-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19336383
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-4-[(4-methoxyphenoxy)methyl]benzamide
CID 19338461
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide
CID 19338191
3-chloro-N-(1-ethylpyrazol-4-yl)-4-nitrobenzamide
CID 82781184
3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]propanamide
CID 19544108
4-chloro-3-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
CID 90622132
4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-1,3-dimethylpyrazole-5-carboxamide
CID 19477039

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide (CID 19338598) is 4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide is CCOc1ccc(Cn2cc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cn2)cc1OCC.
What is the InChIKey of 4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide?
The InChIKey is VYHIGQIVAXFGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O5/c1-3-30-19-8-5-14(9-20(19)31-4-2)12-25-13-16(11-23-25)24-21(27)15-6-7-17(22)18(10-15)26(28)29/h5-11,13H,3-4,12H2,1-2H3,(H,24,27).
What are the key properties of 4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide?
4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide has a molecular weight of 444.88 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide is sourced from PubChem (CID 19338598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).