4-chloro-N-[1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethenyl]aniline

C25H22ClN3 — CID 56695309

IUPAC4-chloro-N-[1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethenyl]aniline
SMILESCc1cc(C)n(C(Nc2ccc(Cl)cc2)=C(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C25H22ClN3/c1-18-17-19(2)29(28-18)25(27-23-15-13-22(26)14-16-23)24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17,27H,1-2H3
InChIKeyBACJHYFNMXKRHS-UHFFFAOYSA-N
MW399.93 g/mol
LogP6.64
Rot. Bonds5

About 4-chloro-N-[1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethenyl]aniline

4-chloro-N-[1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethenyl]aniline (PubChem CID 56695309) has the molecular formula C25H22ClN3 and a molecular weight of 399.93 g/mol. Its IUPAC name is 4-chloro-N-[1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethenyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethenyl]aniline
PubChem CID56695309
Molecular FormulaC25H22ClN3
Molecular Weight399.93 g/mol
Exact Mass399.15
IUPAC Name4-chloro-N-[1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethenyl]aniline
SMILESCc1cc(C)n(C(Nc2ccc(Cl)cc2)=C(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C25H22ClN3/c1-18-17-19(2)29(28-18)25(27-23-15-13-22(26)14-16-23)24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17,27H,1-2H3
InChIKeyBACJHYFNMXKRHS-UHFFFAOYSA-N
XLogP6.64
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.93
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethenyl]aniline?
The IUPAC name of 4-chloro-N-[1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethenyl]aniline (CID 56695309) is 4-chloro-N-[1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethenyl]aniline.
What is the SMILES notation for 4-chloro-N-[1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethenyl]aniline?
The canonical SMILES for 4-chloro-N-[1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethenyl]aniline is Cc1cc(C)n(C(Nc2ccc(Cl)cc2)=C(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 4-chloro-N-[1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethenyl]aniline?
The InChIKey is BACJHYFNMXKRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3/c1-18-17-19(2)29(28-18)25(27-23-15-13-22(26)14-16-23)24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17,27H,1-2H3.
What are the key properties of 4-chloro-N-[1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethenyl]aniline?
4-chloro-N-[1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethenyl]aniline has a molecular weight of 399.93 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethenyl]aniline is sourced from PubChem (CID 56695309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).