4-butoxy-N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide

C23H26N4O4 — CID 135401408

IUPAC4-butoxy-N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
SMILESCCCCOc1ccc(C(=O)N/N=C/c2cn[nH]c2-c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C23H26N4O4/c1-4-5-12-31-19-9-6-16(7-10-19)23(28)27-25-15-18-14-24-26-22(18)17-8-11-20(29-2)21(13-17)30-3/h6-11,13-15H,4-5,12H2,1-3H3,(H,24,26)(H,27,28)/b25-15+
InChIKeyOOOLFLGCCLJGKB-MFKUBSTISA-N
MW422.49 g/mol
LogP4.04
Rot. Bonds10

About 4-butoxy-N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide

4-butoxy-N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide (PubChem CID 135401408) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 4-butoxy-N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
PubChem CID135401408
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name4-butoxy-N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
SMILESCCCCOc1ccc(C(=O)N/N=C/c2cn[nH]c2-c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C23H26N4O4/c1-4-5-12-31-19-9-6-16(7-10-19)23(28)27-25-15-18-14-24-26-22(18)17-8-11-20(29-2)21(13-17)30-3/h6-11,13-15H,4-5,12H2,1-3H3,(H,24,26)(H,27,28)/b25-15+
InChIKeyOOOLFLGCCLJGKB-MFKUBSTISA-N
XLogP4.04
TPSA97.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 5342941
3-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carbaldehyde
CID 776333
4-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrazole
CID 141435682
5-(4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole
CID 141435695
N'-[(1,5-dimethyl-1H-pyrazol-4-yl)methylene]-3-[(4-ethylphenoxy)methyl]benzohydrazide
CID 5433770
N,N-dimethyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]benzamide
CID 117673407
N,N-dimethyl-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]phenoxy]benzamide
CID 117673422
(E)-1-(4-methoxyphenyl)-3-(3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl)prop-2-en-1-one
CID 117928187
(E)-1-(3,4-dimethoxyphenyl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 117928347
(E)-1-(3,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 117935720
N'-(3-Ethoxy-4-HO-benzylidene)-3-(3-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 135405834
3-(4-butoxyphenyl)-1H-pyrazole-4-carbaldehyde
CID 3312872

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide?
The IUPAC name of 4-butoxy-N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide (CID 135401408) is 4-butoxy-N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-butoxy-N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for 4-butoxy-N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide is CCCCOc1ccc(C(=O)N/N=C/c2cn[nH]c2-c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 4-butoxy-N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide?
The InChIKey is OOOLFLGCCLJGKB-MFKUBSTISA-N. The full InChI is InChI=1S/C23H26N4O4/c1-4-5-12-31-19-9-6-16(7-10-19)23(28)27-25-15-18-14-24-26-22(18)17-8-11-20(29-2)21(13-17)30-3/h6-11,13-15H,4-5,12H2,1-3H3,(H,24,26)(H,27,28)/b25-15+.
What are the key properties of 4-butoxy-N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide?
4-butoxy-N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 422.49 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 135401408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).