4-[[3-(3,5-dichlorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]methyl]-N-[(E)-N'-hydrazinylcarbamimidoyl]benzamide

C25H23Cl2N7O2 — CID 142930254

IUPAC4-[[3-(3,5-dichlorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]methyl]-N-[(E)-N'-hydrazinylcarbamimidoyl]benzamide
SMILESNN/N=C(\N)NC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(CO)cc2)cc1
InChIInChI=1S/C25H23Cl2N7O2/c26-20-9-19(10-21(27)11-20)22-12-23(17-5-3-16(14-35)4-6-17)34(32-22)13-15-1-7-18(8-2-15)24(36)30-25(28)31-33-29/h1-12,33,35H,13-14,29H2,(H3,28,30,31,36)
InChIKeyUYJYLJAQZUIYMV-UHFFFAOYSA-N
MW524.41 g/mol
LogP3.49
Rot. Bonds7

About 4-[[3-(3,5-dichlorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]methyl]-N-[(E)-N'-hydrazinylcarbamimidoyl]benzamide

4-[[3-(3,5-dichlorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]methyl]-N-[(E)-N'-hydrazinylcarbamimidoyl]benzamide (PubChem CID 142930254) has the molecular formula C25H23Cl2N7O2 and a molecular weight of 524.41 g/mol. Its IUPAC name is 4-[[3-(3,5-dichlorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]methyl]-N-[(E)-N'-hydrazinylcarbamimidoyl]benzamide.

Molecular Properties

Compound Name4-[[3-(3,5-dichlorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]methyl]-N-[(E)-N'-hydrazinylcarbamimidoyl]benzamide
PubChem CID142930254
Molecular FormulaC25H23Cl2N7O2
Molecular Weight524.41 g/mol
Exact Mass523.13
IUPAC Name4-[[3-(3,5-dichlorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]methyl]-N-[(E)-N'-hydrazinylcarbamimidoyl]benzamide
SMILESNN/N=C(\N)NC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(CO)cc2)cc1
InChIInChI=1S/C25H23Cl2N7O2/c26-20-9-19(10-21(27)11-20)22-12-23(17-5-3-16(14-35)4-6-17)34(32-22)13-15-1-7-18(8-2-15)24(36)30-25(28)31-33-29/h1-12,33,35H,13-14,29H2,(H3,28,30,31,36)
InChIKeyUYJYLJAQZUIYMV-UHFFFAOYSA-N
XLogP3.49
TPSA143.58 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.41
LogP ≤ 53.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[[3-(3,5-dichlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 58626801
N-[(2Z)-2-amino-2-[(methylideneamino)hydrazinylidene]ethyl]-4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide
CID 87419813
4-[[5-(4-bromophenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]methyl]-2-methylbenzoic acid
CID 68622745
3-[[4-[[3-(3-chloro-5-methylphenyl)-5-(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 142930209
4-[1-[(4-chlorophenyl)methyl]-5-methyl-6-oxopyridazin-3-yl]-N-methylbenzamide
CID 145260272
4-[[3-(3,5-dichlorophenyl)-5-(5-methoxy-2-pyridinyl)pyrazol-1-yl]methyl]-N-(2,3-dihydro-1H-tetrazol-5-yl)benzamide
CID 142930173
3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]pyrazole-5-carbohydrazide
CID 91871484
N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide
CID 87419765
4-[1-[(4-chlorophenyl)methyl]-6-oxopyridazin-3-yl]benzamide
CID 148783053
1-[(4-chlorophenyl)methyl]-5-(4-methoxyphenyl)pyrazole-3-carbohydrazide
CID 91871470
5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carbohydrazide
CID 91871518
4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-(4-methylphenyl)pyrazol-1-yl]methyl]-N-hydroxybenzamide
CID 164522483

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,5-dichlorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]methyl]-N-[(E)-N'-hydrazinylcarbamimidoyl]benzamide?
The IUPAC name of 4-[[3-(3,5-dichlorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]methyl]-N-[(E)-N'-hydrazinylcarbamimidoyl]benzamide (CID 142930254) is 4-[[3-(3,5-dichlorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]methyl]-N-[(E)-N'-hydrazinylcarbamimidoyl]benzamide.
What is the SMILES notation for 4-[[3-(3,5-dichlorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]methyl]-N-[(E)-N'-hydrazinylcarbamimidoyl]benzamide?
The canonical SMILES for 4-[[3-(3,5-dichlorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]methyl]-N-[(E)-N'-hydrazinylcarbamimidoyl]benzamide is NN/N=C(\N)NC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(CO)cc2)cc1.
What is the InChIKey of 4-[[3-(3,5-dichlorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]methyl]-N-[(E)-N'-hydrazinylcarbamimidoyl]benzamide?
The InChIKey is UYJYLJAQZUIYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N7O2/c26-20-9-19(10-21(27)11-20)22-12-23(17-5-3-16(14-35)4-6-17)34(32-22)13-15-1-7-18(8-2-15)24(36)30-25(28)31-33-29/h1-12,33,35H,13-14,29H2,(H3,28,30,31,36).
What are the key properties of 4-[[3-(3,5-dichlorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]methyl]-N-[(E)-N'-hydrazinylcarbamimidoyl]benzamide?
4-[[3-(3,5-dichlorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]methyl]-N-[(E)-N'-hydrazinylcarbamimidoyl]benzamide has a molecular weight of 524.41 g/mol, XLogP of 3.49, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,5-dichlorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]methyl]-N-[(E)-N'-hydrazinylcarbamimidoyl]benzamide is sourced from PubChem (CID 142930254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).