1-[1-(3-methoxy-3-methylbutyl)-5-phenylmethoxypyrazol-3-yl]-N-methylmethanamine

C18H27N3O2 — CID 66665056

IUPAC1-[1-(3-methoxy-3-methylbutyl)-5-phenylmethoxypyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2ccccc2)n(CCC(C)(C)OC)n1
InChIInChI=1S/C18H27N3O2/c1-18(2,22-4)10-11-21-17(12-16(20-21)13-19-3)23-14-15-8-6-5-7-9-15/h5-9,12,19H,10-11,13-14H2,1-4H3
InChIKeyYVXZOLADEAPVKL-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.00
Rot. Bonds9

About 1-[1-(3-methoxy-3-methylbutyl)-5-phenylmethoxypyrazol-3-yl]-N-methylmethanamine

1-[1-(3-methoxy-3-methylbutyl)-5-phenylmethoxypyrazol-3-yl]-N-methylmethanamine (PubChem CID 66665056) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[1-(3-methoxy-3-methylbutyl)-5-phenylmethoxypyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(3-methoxy-3-methylbutyl)-5-phenylmethoxypyrazol-3-yl]-N-methylmethanamine
PubChem CID66665056
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1-[1-(3-methoxy-3-methylbutyl)-5-phenylmethoxypyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2ccccc2)n(CCC(C)(C)OC)n1
InChIInChI=1S/C18H27N3O2/c1-18(2,22-4)10-11-21-17(12-16(20-21)13-19-3)23-14-15-8-6-5-7-9-15/h5-9,12,19H,10-11,13-14H2,1-4H3
InChIKeyYVXZOLADEAPVKL-UHFFFAOYSA-N
XLogP3.00
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methoxy-3-methylbutyl)-5-phenylmethoxypyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(3-methoxy-3-methylbutyl)-5-phenylmethoxypyrazol-3-yl]-N-methylmethanamine (CID 66665056) is 1-[1-(3-methoxy-3-methylbutyl)-5-phenylmethoxypyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(3-methoxy-3-methylbutyl)-5-phenylmethoxypyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(3-methoxy-3-methylbutyl)-5-phenylmethoxypyrazol-3-yl]-N-methylmethanamine is CNCc1cc(OCc2ccccc2)n(CCC(C)(C)OC)n1.
What is the InChIKey of 1-[1-(3-methoxy-3-methylbutyl)-5-phenylmethoxypyrazol-3-yl]-N-methylmethanamine?
The InChIKey is YVXZOLADEAPVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-18(2,22-4)10-11-21-17(12-16(20-21)13-19-3)23-14-15-8-6-5-7-9-15/h5-9,12,19H,10-11,13-14H2,1-4H3.
What are the key properties of 1-[1-(3-methoxy-3-methylbutyl)-5-phenylmethoxypyrazol-3-yl]-N-methylmethanamine?
1-[1-(3-methoxy-3-methylbutyl)-5-phenylmethoxypyrazol-3-yl]-N-methylmethanamine has a molecular weight of 317.43 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methoxy-3-methylbutyl)-5-phenylmethoxypyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 66665056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).