[3-methyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyphenyl]methanamine

C22H27N3O — CID 171919739

IUPAC[3-methyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyphenyl]methanamine
SMILESCc1cc(-c2cnn(CC(C)C)c2)cc(CN)c1OCc1ccccc1
InChIInChI=1S/C22H27N3O/c1-16(2)13-25-14-21(12-24-25)19-9-17(3)22(20(10-19)11-23)26-15-18-7-5-4-6-8-18/h4-10,12,14,16H,11,13,15,23H2,1-3H3
InChIKeyPIGGXNQMBZSVAH-UHFFFAOYSA-N
MW349.48 g/mol
LogP4.55
Rot. Bonds7

About [3-methyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyphenyl]methanamine

[3-methyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyphenyl]methanamine (PubChem CID 171919739) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is [3-methyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyphenyl]methanamine.

Molecular Properties

Compound Name[3-methyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyphenyl]methanamine
PubChem CID171919739
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name[3-methyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyphenyl]methanamine
SMILESCc1cc(-c2cnn(CC(C)C)c2)cc(CN)c1OCc1ccccc1
InChIInChI=1S/C22H27N3O/c1-16(2)13-25-14-21(12-24-25)19-9-17(3)22(20(10-19)11-23)26-15-18-7-5-4-6-8-18/h4-10,12,14,16H,11,13,15,23H2,1-3H3
InChIKeyPIGGXNQMBZSVAH-UHFFFAOYSA-N
XLogP4.55
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyphenyl]methanamine?
The IUPAC name of [3-methyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyphenyl]methanamine (CID 171919739) is [3-methyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyphenyl]methanamine.
What is the SMILES notation for [3-methyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyphenyl]methanamine?
The canonical SMILES for [3-methyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyphenyl]methanamine is Cc1cc(-c2cnn(CC(C)C)c2)cc(CN)c1OCc1ccccc1.
What is the InChIKey of [3-methyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyphenyl]methanamine?
The InChIKey is PIGGXNQMBZSVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c1-16(2)13-25-14-21(12-24-25)19-9-17(3)22(20(10-19)11-23)26-15-18-7-5-4-6-8-18/h4-10,12,14,16H,11,13,15,23H2,1-3H3.
What are the key properties of [3-methyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyphenyl]methanamine?
[3-methyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyphenyl]methanamine has a molecular weight of 349.48 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylmethoxyphenyl]methanamine is sourced from PubChem (CID 171919739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).