4-tert-butyl-1-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclohexan-1-ol

C16H29N3O — CID 111114769

IUPAC4-tert-butyl-1-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclohexan-1-ol
SMILESCn1cc(CNCC2(O)CCC(C(C)(C)C)CC2)cn1
InChIInChI=1S/C16H29N3O/c1-15(2,3)14-5-7-16(20,8-6-14)12-17-9-13-10-18-19(4)11-13/h10-11,14,17,20H,5-9,12H2,1-4H3
InChIKeyBEXXCSYAEZEESW-UHFFFAOYSA-N
MW279.43 g/mol
LogP2.48
Rot. Bonds4

About 4-tert-butyl-1-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclohexan-1-ol

4-tert-butyl-1-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclohexan-1-ol (PubChem CID 111114769) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 4-tert-butyl-1-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-tert-butyl-1-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclohexan-1-ol
PubChem CID111114769
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name4-tert-butyl-1-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclohexan-1-ol
SMILESCn1cc(CNCC2(O)CCC(C(C)(C)C)CC2)cn1
InChIInChI=1S/C16H29N3O/c1-15(2,3)14-5-7-16(20,8-6-14)12-17-9-13-10-18-19(4)11-13/h10-11,14,17,20H,5-9,12H2,1-4H3
InChIKeyBEXXCSYAEZEESW-UHFFFAOYSA-N
XLogP2.48
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-tert-butyl-1-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclohexan-1-ol?
The IUPAC name of 4-tert-butyl-1-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclohexan-1-ol (CID 111114769) is 4-tert-butyl-1-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-tert-butyl-1-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclohexan-1-ol?
The canonical SMILES for 4-tert-butyl-1-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclohexan-1-ol is Cn1cc(CNCC2(O)CCC(C(C)(C)C)CC2)cn1.
What is the InChIKey of 4-tert-butyl-1-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclohexan-1-ol?
The InChIKey is BEXXCSYAEZEESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-15(2,3)14-5-7-16(20,8-6-14)12-17-9-13-10-18-19(4)11-13/h10-11,14,17,20H,5-9,12H2,1-4H3.
What are the key properties of 4-tert-butyl-1-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclohexan-1-ol?
4-tert-butyl-1-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclohexan-1-ol has a molecular weight of 279.43 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 111114769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).