(1Z,3Z)-1-(2-methyl-4-pyrazol-1-ylphenyl)hexa-1,3-diene-1,4-diamine

C16H20N4 — CID 166776619

IUPAC(1Z,3Z)-1-(2-methyl-4-pyrazol-1-ylphenyl)hexa-1,3-diene-1,4-diamine
SMILESCC/C(N)=C/C=C(\N)c1ccc(-n2cccn2)cc1C
InChIInChI=1S/C16H20N4/c1-3-13(17)5-8-16(18)15-7-6-14(11-12(15)2)20-10-4-9-19-20/h4-11H,3,17-18H2,1-2H3/b13-5-,16-8-
InChIKeyITTAVMNRPOULOQ-ZJLQUHJZSA-N
MW268.36 g/mol
LogP2.73
Rot. Bonds4

About (1Z,3Z)-1-(2-methyl-4-pyrazol-1-ylphenyl)hexa-1,3-diene-1,4-diamine

(1Z,3Z)-1-(2-methyl-4-pyrazol-1-ylphenyl)hexa-1,3-diene-1,4-diamine (PubChem CID 166776619) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is (1Z,3Z)-1-(2-methyl-4-pyrazol-1-ylphenyl)hexa-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1Z,3Z)-1-(2-methyl-4-pyrazol-1-ylphenyl)hexa-1,3-diene-1,4-diamine
PubChem CID166776619
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name(1Z,3Z)-1-(2-methyl-4-pyrazol-1-ylphenyl)hexa-1,3-diene-1,4-diamine
SMILESCC/C(N)=C/C=C(\N)c1ccc(-n2cccn2)cc1C
InChIInChI=1S/C16H20N4/c1-3-13(17)5-8-16(18)15-7-6-14(11-12(15)2)20-10-4-9-19-20/h4-11H,3,17-18H2,1-2H3/b13-5-,16-8-
InChIKeyITTAVMNRPOULOQ-ZJLQUHJZSA-N
XLogP2.73
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.73
H-Bond Donors ≤ 52
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 (1Z,3Z)-1-(2-methyl-4-pyrazol-1-ylphenyl)hexa-1,3-diene-1,4-diamine?
The IUPAC name of (1Z,3Z)-1-(2-methyl-4-pyrazol-1-ylphenyl)hexa-1,3-diene-1,4-diamine (CID 166776619) is (1Z,3Z)-1-(2-methyl-4-pyrazol-1-ylphenyl)hexa-1,3-diene-1,4-diamine.
What is the SMILES notation for (1Z,3Z)-1-(2-methyl-4-pyrazol-1-ylphenyl)hexa-1,3-diene-1,4-diamine?
The canonical SMILES for (1Z,3Z)-1-(2-methyl-4-pyrazol-1-ylphenyl)hexa-1,3-diene-1,4-diamine is CC/C(N)=C/C=C(\N)c1ccc(-n2cccn2)cc1C.
What is the InChIKey of (1Z,3Z)-1-(2-methyl-4-pyrazol-1-ylphenyl)hexa-1,3-diene-1,4-diamine?
The InChIKey is ITTAVMNRPOULOQ-ZJLQUHJZSA-N. The full InChI is InChI=1S/C16H20N4/c1-3-13(17)5-8-16(18)15-7-6-14(11-12(15)2)20-10-4-9-19-20/h4-11H,3,17-18H2,1-2H3/b13-5-,16-8-.
What are the key properties of (1Z,3Z)-1-(2-methyl-4-pyrazol-1-ylphenyl)hexa-1,3-diene-1,4-diamine?
(1Z,3Z)-1-(2-methyl-4-pyrazol-1-ylphenyl)hexa-1,3-diene-1,4-diamine has a molecular weight of 268.36 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-1-(2-methyl-4-pyrazol-1-ylphenyl)hexa-1,3-diene-1,4-diamine is sourced from PubChem (CID 166776619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).