1-[1-(cyclohexylmethyl)-5-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]pyrazol-3-yl]-N-methylmethanamine

C20H31N3O — CID 138482839

IUPAC1-[1-(cyclohexylmethyl)-5-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]pyrazol-3-yl]-N-methylmethanamine
SMILESC=C/C=C\C=C(/C)COc1cc(CNC)nn1CC1CCCCC1
InChIInChI=1S/C20H31N3O/c1-4-5-7-10-17(2)16-24-20-13-19(14-21-3)22-23(20)15-18-11-8-6-9-12-18/h4-5,7,10,13,18,21H,1,6,8-9,11-12,14-16H2,2-3H3/b7-5-,17-10+
InChIKeyGOTBTQSXWNZFSA-HXUVOAHHSA-N
MW329.49 g/mol
LogP4.25
Rot. Bonds9

About 1-[1-(cyclohexylmethyl)-5-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]pyrazol-3-yl]-N-methylmethanamine

1-[1-(cyclohexylmethyl)-5-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]pyrazol-3-yl]-N-methylmethanamine (PubChem CID 138482839) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 1-[1-(cyclohexylmethyl)-5-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]pyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(cyclohexylmethyl)-5-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]pyrazol-3-yl]-N-methylmethanamine
PubChem CID138482839
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name1-[1-(cyclohexylmethyl)-5-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]pyrazol-3-yl]-N-methylmethanamine
SMILESC=C/C=C\C=C(/C)COc1cc(CNC)nn1CC1CCCCC1
InChIInChI=1S/C20H31N3O/c1-4-5-7-10-17(2)16-24-20-13-19(14-21-3)22-23(20)15-18-11-8-6-9-12-18/h4-5,7,10,13,18,21H,1,6,8-9,11-12,14-16H2,2-3H3/b7-5-,17-10+
InChIKeyGOTBTQSXWNZFSA-HXUVOAHHSA-N
XLogP4.25
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclohexylmethyl)-5-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]pyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(cyclohexylmethyl)-5-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]pyrazol-3-yl]-N-methylmethanamine (CID 138482839) is 1-[1-(cyclohexylmethyl)-5-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]pyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(cyclohexylmethyl)-5-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]pyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(cyclohexylmethyl)-5-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]pyrazol-3-yl]-N-methylmethanamine is C=C/C=C\C=C(/C)COc1cc(CNC)nn1CC1CCCCC1.
What is the InChIKey of 1-[1-(cyclohexylmethyl)-5-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]pyrazol-3-yl]-N-methylmethanamine?
The InChIKey is GOTBTQSXWNZFSA-HXUVOAHHSA-N. The full InChI is InChI=1S/C20H31N3O/c1-4-5-7-10-17(2)16-24-20-13-19(14-21-3)22-23(20)15-18-11-8-6-9-12-18/h4-5,7,10,13,18,21H,1,6,8-9,11-12,14-16H2,2-3H3/b7-5-,17-10+.
What are the key properties of 1-[1-(cyclohexylmethyl)-5-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]pyrazol-3-yl]-N-methylmethanamine?
1-[1-(cyclohexylmethyl)-5-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]pyrazol-3-yl]-N-methylmethanamine has a molecular weight of 329.49 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclohexylmethyl)-5-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]pyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 138482839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).