N'-benzyl-3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]benzenecarboximidamide

C29H24ClN5 — CID 22954143

IUPACN'-benzyl-3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]benzenecarboximidamide
SMILESN/C(=N\Cc1ccccc1)c1cccc(Cc2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)c1
InChIInChI=1S/C29H24ClN5/c30-25-11-9-23(10-12-25)28-27(22-13-15-32-16-14-22)26(34-35-28)18-21-7-4-8-24(17-21)29(31)33-19-20-5-2-1-3-6-20/h1-17H,18-19H2,(H2,31,33)(H,34,35)
InChIKeyGOKMJEKYVDVDFG-UHFFFAOYSA-N
MW478.00 g/mol
LogP6.29
Rot. Bonds7

About N'-benzyl-3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]benzenecarboximidamide

N'-benzyl-3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]benzenecarboximidamide (PubChem CID 22954143) has the molecular formula C29H24ClN5 and a molecular weight of 478.00 g/mol. Its IUPAC name is N'-benzyl-3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-benzyl-3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]benzenecarboximidamide
PubChem CID22954143
Molecular FormulaC29H24ClN5
Molecular Weight478.00 g/mol
Exact Mass477.17
IUPAC NameN'-benzyl-3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]benzenecarboximidamide
SMILESN/C(=N\Cc1ccccc1)c1cccc(Cc2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)c1
InChIInChI=1S/C29H24ClN5/c30-25-11-9-23(10-12-25)28-27(22-13-15-32-16-14-22)26(34-35-28)18-21-7-4-8-24(17-21)29(31)33-19-20-5-2-1-3-6-20/h1-17H,18-19H2,(H2,31,33)(H,34,35)
InChIKeyGOKMJEKYVDVDFG-UHFFFAOYSA-N
XLogP6.29
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.00
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]benzenecarboximidamide?
The IUPAC name of N'-benzyl-3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]benzenecarboximidamide (CID 22954143) is N'-benzyl-3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-benzyl-3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]benzenecarboximidamide?
The canonical SMILES for N'-benzyl-3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]benzenecarboximidamide is N/C(=N\Cc1ccccc1)c1cccc(Cc2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)c1.
What is the InChIKey of N'-benzyl-3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]benzenecarboximidamide?
The InChIKey is GOKMJEKYVDVDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN5/c30-25-11-9-23(10-12-25)28-27(22-13-15-32-16-14-22)26(34-35-28)18-21-7-4-8-24(17-21)29(31)33-19-20-5-2-1-3-6-20/h1-17H,18-19H2,(H2,31,33)(H,34,35).
What are the key properties of N'-benzyl-3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]benzenecarboximidamide?
N'-benzyl-3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]benzenecarboximidamide has a molecular weight of 478.00 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 22954143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).