4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-phenylmethoxyaniline

C23H27N3O — CID 171921778

IUPAC4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-phenylmethoxyaniline
SMILESNc1ccc(-c2cnn(CC3CCCCC3)c2)cc1OCc1ccccc1
InChIInChI=1S/C23H27N3O/c24-22-12-11-20(13-23(22)27-17-19-9-5-2-6-10-19)21-14-25-26(16-21)15-18-7-3-1-4-8-18/h2,5-6,9-14,16,18H,1,3-4,7-8,15,17,24H2
InChIKeyYCMWJRUGEOYWJE-UHFFFAOYSA-N
MW361.49 g/mol
LogP5.29
Rot. Bonds6

About 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-phenylmethoxyaniline

4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-phenylmethoxyaniline (PubChem CID 171921778) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-phenylmethoxyaniline.

Molecular Properties

Compound Name4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-phenylmethoxyaniline
PubChem CID171921778
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-phenylmethoxyaniline
SMILESNc1ccc(-c2cnn(CC3CCCCC3)c2)cc1OCc1ccccc1
InChIInChI=1S/C23H27N3O/c24-22-12-11-20(13-23(22)27-17-19-9-5-2-6-10-19)21-14-25-26(16-21)15-18-7-3-1-4-8-18/h2,5-6,9-14,16,18H,1,3-4,7-8,15,17,24H2
InChIKeyYCMWJRUGEOYWJE-UHFFFAOYSA-N
XLogP5.29
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(cyclobutylmethyl)pyrazol-4-yl]-6-phenylmethoxybenzaldehyde
CID 172993925
4-[2-[[4-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]methoxy]phenyl]-1-[(1S,2S)-2-hydroxycyclohexyl]pyridin-2-one
CID 127025213
5-[1-(cyclobutylmethyl)pyrazol-4-yl]pyridin-2-amine
CID 166624876
2-[4-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]acetic acid
CID 166637762
4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-N-methoxy-2-N-oxidobenzene-1,2-diamine
CID 163920758
2-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]ethanamine
CID 166637784
3-[1-(cyclohexylmethyl)pyrazol-4-yl]-5-(difluoromethyl)aniline
CID 171394110
5-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyaniline
CID 171037598
4-N-cyclohexyl-6-(4-ethoxy-3-phenylmethoxyphenyl)quinazoline-2,4-diamine
CID 69015363
3-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-methylsulfonylaniline
CID 166176429
4-(2-fluorophenyl)-2-phenylmethoxyaniline
CID 171921752
2-phenylmethoxy-4-[4-(trifluoromethoxy)phenyl]aniline
CID 171921767

Frequently Asked Questions

What is the IUPAC name of 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-phenylmethoxyaniline?
The IUPAC name of 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-phenylmethoxyaniline (CID 171921778) is 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-phenylmethoxyaniline.
What is the SMILES notation for 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-phenylmethoxyaniline?
The canonical SMILES for 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-phenylmethoxyaniline is Nc1ccc(-c2cnn(CC3CCCCC3)c2)cc1OCc1ccccc1.
What is the InChIKey of 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-phenylmethoxyaniline?
The InChIKey is YCMWJRUGEOYWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c24-22-12-11-20(13-23(22)27-17-19-9-5-2-6-10-19)21-14-25-26(16-21)15-18-7-3-1-4-8-18/h2,5-6,9-14,16,18H,1,3-4,7-8,15,17,24H2.
What are the key properties of 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-phenylmethoxyaniline?
4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-phenylmethoxyaniline has a molecular weight of 361.49 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-phenylmethoxyaniline is sourced from PubChem (CID 171921778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).