2-[3,5-dimethyl-4-[(4-phenylazepan-1-yl)methyl]pyrazol-1-yl]ethanol

C20H29N3O — CID 77090345

IUPAC2-[3,5-dimethyl-4-[(4-phenylazepan-1-yl)methyl]pyrazol-1-yl]ethanol
SMILESCc1nn(CCO)c(C)c1CN1CCCC(c2ccccc2)CC1
InChIInChI=1S/C20H29N3O/c1-16-20(17(2)23(21-16)13-14-24)15-22-11-6-9-19(10-12-22)18-7-4-3-5-8-18/h3-5,7-8,19,24H,6,9-15H2,1-2H3
InChIKeyGSJDCAAOGHJVGC-UHFFFAOYSA-N
MW327.47 g/mol
LogP3.26
Rot. Bonds5

About 2-[3,5-dimethyl-4-[(4-phenylazepan-1-yl)methyl]pyrazol-1-yl]ethanol

2-[3,5-dimethyl-4-[(4-phenylazepan-1-yl)methyl]pyrazol-1-yl]ethanol (PubChem CID 77090345) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-[(4-phenylazepan-1-yl)methyl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-[(4-phenylazepan-1-yl)methyl]pyrazol-1-yl]ethanol
PubChem CID77090345
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name2-[3,5-dimethyl-4-[(4-phenylazepan-1-yl)methyl]pyrazol-1-yl]ethanol
SMILESCc1nn(CCO)c(C)c1CN1CCCC(c2ccccc2)CC1
InChIInChI=1S/C20H29N3O/c1-16-20(17(2)23(21-16)13-14-24)15-22-11-6-9-19(10-12-22)18-7-4-3-5-8-18/h3-5,7-8,19,24H,6,9-15H2,1-2H3
InChIKeyGSJDCAAOGHJVGC-UHFFFAOYSA-N
XLogP3.26
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-[(4-phenylazepan-1-yl)methyl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[3,5-dimethyl-4-[(4-phenylazepan-1-yl)methyl]pyrazol-1-yl]ethanol (CID 77090345) is 2-[3,5-dimethyl-4-[(4-phenylazepan-1-yl)methyl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[3,5-dimethyl-4-[(4-phenylazepan-1-yl)methyl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[3,5-dimethyl-4-[(4-phenylazepan-1-yl)methyl]pyrazol-1-yl]ethanol is Cc1nn(CCO)c(C)c1CN1CCCC(c2ccccc2)CC1.
What is the InChIKey of 2-[3,5-dimethyl-4-[(4-phenylazepan-1-yl)methyl]pyrazol-1-yl]ethanol?
The InChIKey is GSJDCAAOGHJVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O/c1-16-20(17(2)23(21-16)13-14-24)15-22-11-6-9-19(10-12-22)18-7-4-3-5-8-18/h3-5,7-8,19,24H,6,9-15H2,1-2H3.
What are the key properties of 2-[3,5-dimethyl-4-[(4-phenylazepan-1-yl)methyl]pyrazol-1-yl]ethanol?
2-[3,5-dimethyl-4-[(4-phenylazepan-1-yl)methyl]pyrazol-1-yl]ethanol has a molecular weight of 327.47 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-[(4-phenylazepan-1-yl)methyl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 77090345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).