4-[(4-chloropyrazol-1-yl)methyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide

C19H17ClN4O3 — CID 1020955

IUPAC4-[(4-chloropyrazol-1-yl)methyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(C=NNC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)ccc1O
InChIInChI=1S/C19H17ClN4O3/c1-27-18-8-14(4-7-17(18)25)9-21-23-19(26)15-5-2-13(3-6-15)11-24-12-16(20)10-22-24/h2-10,12,25H,11H2,1H3,(H,23,26)
InChIKeyIFPNHKJSJXKISV-UHFFFAOYSA-N
MW384.82 g/mol
LogP3.06
Rot. Bonds6

About 4-[(4-chloropyrazol-1-yl)methyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide

4-[(4-chloropyrazol-1-yl)methyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide (PubChem CID 1020955) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is 4-[(4-chloropyrazol-1-yl)methyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-chloropyrazol-1-yl)methyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
PubChem CID1020955
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Name4-[(4-chloropyrazol-1-yl)methyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(C=NNC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)ccc1O
InChIInChI=1S/C19H17ClN4O3/c1-27-18-8-14(4-7-17(18)25)9-21-23-19(26)15-5-2-13(3-6-15)11-24-12-16(20)10-22-24/h2-10,12,25H,11H2,1H3,(H,23,26)
InChIKeyIFPNHKJSJXKISV-UHFFFAOYSA-N
XLogP3.06
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

4-(aminomethyl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135899399
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135716114
4-chloro-N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 5061249
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-4-carboxamide;methanol
CID 139073608
N-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 6873952
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 689512
4-ethoxy-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135716598
4-ethoxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 137122802
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(phenoxymethyl)benzamide
CID 135551685
4-chloro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
CID 6870625
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(phenylsulfanylmethyl)benzamide
CID 137172347
4-[(4-chloropyrazol-1-yl)methyl]-N-[(5-fluorothiophen-2-yl)methylideneamino]benzamide
CID 171130855

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloropyrazol-1-yl)methyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(4-chloropyrazol-1-yl)methyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide (CID 1020955) is 4-[(4-chloropyrazol-1-yl)methyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-chloropyrazol-1-yl)methyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(4-chloropyrazol-1-yl)methyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide is COc1cc(C=NNC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)ccc1O.
What is the InChIKey of 4-[(4-chloropyrazol-1-yl)methyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is IFPNHKJSJXKISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-27-18-8-14(4-7-17(18)25)9-21-23-19(26)15-5-2-13(3-6-15)11-24-12-16(20)10-22-24/h2-10,12,25H,11H2,1H3,(H,23,26).
What are the key properties of 4-[(4-chloropyrazol-1-yl)methyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
4-[(4-chloropyrazol-1-yl)methyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 384.82 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloropyrazol-1-yl)methyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 1020955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).