N-methyl-1-[1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-5-phenylmethoxypyrazol-3-yl]methanamine

C19H25N3O — CID 130293873

IUPACN-methyl-1-[1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-5-phenylmethoxypyrazol-3-yl]methanamine
SMILESC/C=C\C=C(/C)Cn1nc(CNC)cc1OCc1ccccc1
InChIInChI=1S/C19H25N3O/c1-4-5-9-16(2)14-22-19(12-18(21-22)13-20-3)23-15-17-10-7-6-8-11-17/h4-12,20H,13-15H2,1-3H3/b5-4-,16-9+
InChIKeyNVMDGOWKLLXEGN-MEDLKETBSA-N
MW311.43 g/mol
LogP3.70
Rot. Bonds8

About N-methyl-1-[1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-5-phenylmethoxypyrazol-3-yl]methanamine

N-methyl-1-[1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-5-phenylmethoxypyrazol-3-yl]methanamine (PubChem CID 130293873) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is N-methyl-1-[1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-5-phenylmethoxypyrazol-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-5-phenylmethoxypyrazol-3-yl]methanamine
PubChem CID130293873
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC NameN-methyl-1-[1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-5-phenylmethoxypyrazol-3-yl]methanamine
SMILESC/C=C\C=C(/C)Cn1nc(CNC)cc1OCc1ccccc1
InChIInChI=1S/C19H25N3O/c1-4-5-9-16(2)14-22-19(12-18(21-22)13-20-3)23-15-17-10-7-6-8-11-17/h4-12,20H,13-15H2,1-3H3/b5-4-,16-9+
InChIKeyNVMDGOWKLLXEGN-MEDLKETBSA-N
XLogP3.70
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.70
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 N-methyl-1-[1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-5-phenylmethoxypyrazol-3-yl]methanamine?
The IUPAC name of N-methyl-1-[1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-5-phenylmethoxypyrazol-3-yl]methanamine (CID 130293873) is N-methyl-1-[1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-5-phenylmethoxypyrazol-3-yl]methanamine.
What is the SMILES notation for N-methyl-1-[1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-5-phenylmethoxypyrazol-3-yl]methanamine?
The canonical SMILES for N-methyl-1-[1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-5-phenylmethoxypyrazol-3-yl]methanamine is C/C=C\C=C(/C)Cn1nc(CNC)cc1OCc1ccccc1.
What is the InChIKey of N-methyl-1-[1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-5-phenylmethoxypyrazol-3-yl]methanamine?
The InChIKey is NVMDGOWKLLXEGN-MEDLKETBSA-N. The full InChI is InChI=1S/C19H25N3O/c1-4-5-9-16(2)14-22-19(12-18(21-22)13-20-3)23-15-17-10-7-6-8-11-17/h4-12,20H,13-15H2,1-3H3/b5-4-,16-9+.
What are the key properties of N-methyl-1-[1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-5-phenylmethoxypyrazol-3-yl]methanamine?
N-methyl-1-[1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-5-phenylmethoxypyrazol-3-yl]methanamine has a molecular weight of 311.43 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-5-phenylmethoxypyrazol-3-yl]methanamine is sourced from PubChem (CID 130293873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).