1-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]cyclobutan-1-ol

C19H26ClN3O — CID 111114524

IUPAC1-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]cyclobutan-1-ol
SMILESCC(C)(C)n1cc(CNCC2(O)CCC2)c(-c2ccccc2Cl)n1
InChIInChI=1S/C19H26ClN3O/c1-18(2,3)23-12-14(11-21-13-19(24)9-6-10-19)17(22-23)15-7-4-5-8-16(15)20/h4-5,7-8,12,21,24H,6,9-11,13H2,1-3H3
InChIKeyOVBIEPMDMZNCDF-UHFFFAOYSA-N
MW347.89 g/mol
LogP3.96
Rot. Bonds5

About 1-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]cyclobutan-1-ol

1-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]cyclobutan-1-ol (PubChem CID 111114524) has the molecular formula C19H26ClN3O and a molecular weight of 347.89 g/mol. Its IUPAC name is 1-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]cyclobutan-1-ol
PubChem CID111114524
Molecular FormulaC19H26ClN3O
Molecular Weight347.89 g/mol
Exact Mass347.18
IUPAC Name1-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]cyclobutan-1-ol
SMILESCC(C)(C)n1cc(CNCC2(O)CCC2)c(-c2ccccc2Cl)n1
InChIInChI=1S/C19H26ClN3O/c1-18(2,3)23-12-14(11-21-13-19(24)9-6-10-19)17(22-23)15-7-4-5-8-16(15)20/h4-5,7-8,12,21,24H,6,9-11,13H2,1-3H3
InChIKeyOVBIEPMDMZNCDF-UHFFFAOYSA-N
XLogP3.96
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]cyclobutan-1-ol?
The IUPAC name of 1-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]cyclobutan-1-ol (CID 111114524) is 1-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]cyclobutan-1-ol.
What is the SMILES notation for 1-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]cyclobutan-1-ol?
The canonical SMILES for 1-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]cyclobutan-1-ol is CC(C)(C)n1cc(CNCC2(O)CCC2)c(-c2ccccc2Cl)n1.
What is the InChIKey of 1-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]cyclobutan-1-ol?
The InChIKey is OVBIEPMDMZNCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O/c1-18(2,3)23-12-14(11-21-13-19(24)9-6-10-19)17(22-23)15-7-4-5-8-16(15)20/h4-5,7-8,12,21,24H,6,9-11,13H2,1-3H3.
What are the key properties of 1-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]cyclobutan-1-ol?
1-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]cyclobutan-1-ol has a molecular weight of 347.89 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]cyclobutan-1-ol is sourced from PubChem (CID 111114524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).