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

C28H23ClN4 — CID 22037245

IUPACN-benzyl-3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline
SMILESClc1ccc(-c2n[nH]c(Cc3cccc(NCc4ccccc4)c3)c2-c2ccncc2)cc1
InChIInChI=1S/C28H23ClN4/c29-24-11-9-23(10-12-24)28-27(22-13-15-30-16-14-22)26(32-33-28)18-21-7-4-8-25(17-21)31-19-20-5-2-1-3-6-20/h1-17,31H,18-19H2,(H,32,33)
InChIKeyJPWCKLAOPPLIJO-UHFFFAOYSA-N
MW450.97 g/mol
LogP6.99
Rot. Bonds7

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

N-benzyl-3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline (PubChem CID 22037245) has the molecular formula C28H23ClN4 and a molecular weight of 450.97 g/mol. Its IUPAC name is N-benzyl-3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline.

Molecular Properties

Compound NameN-benzyl-3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline
PubChem CID22037245
Molecular FormulaC28H23ClN4
Molecular Weight450.97 g/mol
Exact Mass450.16
IUPAC NameN-benzyl-3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline
SMILESClc1ccc(-c2n[nH]c(Cc3cccc(NCc4ccccc4)c3)c2-c2ccncc2)cc1
InChIInChI=1S/C28H23ClN4/c29-24-11-9-23(10-12-24)28-27(22-13-15-30-16-14-22)26(32-33-28)18-21-7-4-8-25(17-21)31-19-20-5-2-1-3-6-20/h1-17,31H,18-19H2,(H,32,33)
InChIKeyJPWCKLAOPPLIJO-UHFFFAOYSA-N
XLogP6.99
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.97
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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]aniline?
The IUPAC name of N-benzyl-3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline (CID 22037245) is N-benzyl-3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline.
What is the SMILES notation for N-benzyl-3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline?
The canonical SMILES for N-benzyl-3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline is Clc1ccc(-c2n[nH]c(Cc3cccc(NCc4ccccc4)c3)c2-c2ccncc2)cc1.
What is the InChIKey of N-benzyl-3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline?
The InChIKey is JPWCKLAOPPLIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4/c29-24-11-9-23(10-12-24)28-27(22-13-15-30-16-14-22)26(32-33-28)18-21-7-4-8-25(17-21)31-19-20-5-2-1-3-6-20/h1-17,31H,18-19H2,(H,32,33).
What are the key properties of N-benzyl-3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline?
N-benzyl-3-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline has a molecular weight of 450.97 g/mol, XLogP of 6.99, 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]aniline is sourced from PubChem (CID 22037245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).