4-chloro-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]aniline

C23H20ClN3O — CID 70688478

IUPAC4-chloro-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]aniline
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H20ClN3O/c1-28-22-13-7-17(8-14-22)23-18(15-25-20-11-9-19(24)10-12-20)16-27(26-23)21-5-3-2-4-6-21/h2-14,16,25H,15H2,1H3
InChIKeyYHEXAKAGVVNHRE-UHFFFAOYSA-N
MW389.89 g/mol
LogP5.81
Rot. Bonds6

About 4-chloro-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]aniline

4-chloro-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]aniline (PubChem CID 70688478) has the molecular formula C23H20ClN3O and a molecular weight of 389.89 g/mol. Its IUPAC name is 4-chloro-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]aniline
PubChem CID70688478
Molecular FormulaC23H20ClN3O
Molecular Weight389.89 g/mol
Exact Mass389.13
IUPAC Name4-chloro-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]aniline
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H20ClN3O/c1-28-22-13-7-17(8-14-22)23-18(15-25-20-11-9-19(24)10-12-20)16-27(26-23)21-5-3-2-4-6-21/h2-14,16,25H,15H2,1H3
InChIKeyYHEXAKAGVVNHRE-UHFFFAOYSA-N
XLogP5.81
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.89
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]aniline?
The IUPAC name of 4-chloro-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]aniline (CID 70688478) is 4-chloro-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]aniline.
What is the SMILES notation for 4-chloro-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]aniline?
The canonical SMILES for 4-chloro-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]aniline is COc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]aniline?
The InChIKey is YHEXAKAGVVNHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O/c1-28-22-13-7-17(8-14-22)23-18(15-25-20-11-9-19(24)10-12-20)16-27(26-23)21-5-3-2-4-6-21/h2-14,16,25H,15H2,1H3.
What are the key properties of 4-chloro-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]aniline?
4-chloro-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]aniline has a molecular weight of 389.89 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]aniline is sourced from PubChem (CID 70688478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).