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

C21H17ClN4 — CID 22037291

IUPAC4-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline
SMILESNc1ccc(Cc2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)cc1
InChIInChI=1S/C21H17ClN4/c22-17-5-3-16(4-6-17)21-20(15-9-11-24-12-10-15)19(25-26-21)13-14-1-7-18(23)8-2-14/h1-12H,13,23H2,(H,25,26)
InChIKeyDVNJGHGOEWBRMJ-UHFFFAOYSA-N
MW360.85 g/mol
LogP4.97
Rot. Bonds4

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

4-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline (PubChem CID 22037291) has the molecular formula C21H17ClN4 and a molecular weight of 360.85 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline
PubChem CID22037291
Molecular FormulaC21H17ClN4
Molecular Weight360.85 g/mol
Exact Mass360.11
IUPAC Name4-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline
SMILESNc1ccc(Cc2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)cc1
InChIInChI=1S/C21H17ClN4/c22-17-5-3-16(4-6-17)21-20(15-9-11-24-12-10-15)19(25-26-21)13-14-1-7-18(23)8-2-14/h1-12H,13,23H2,(H,25,26)
InChIKeyDVNJGHGOEWBRMJ-UHFFFAOYSA-N
XLogP4.97
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline?
The IUPAC name of 4-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline (CID 22037291) is 4-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline.
What is the SMILES notation for 4-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline?
The canonical SMILES for 4-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline is Nc1ccc(Cc2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)cc1.
What is the InChIKey of 4-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline?
The InChIKey is DVNJGHGOEWBRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4/c22-17-5-3-16(4-6-17)21-20(15-9-11-24-12-10-15)19(25-26-21)13-14-1-7-18(23)8-2-14/h1-12H,13,23H2,(H,25,26).
What are the key properties of 4-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline?
4-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline has a molecular weight of 360.85 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]aniline is sourced from PubChem (CID 22037291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).