(4E)-5-[1-(4-ethylphenyl)pyrazol-4-yl]-3-methylidenehexa-1,4-dien-2-amine

C18H21N3 — CID 164573421

IUPAC(4E)-5-[1-(4-ethylphenyl)pyrazol-4-yl]-3-methylidenehexa-1,4-dien-2-amine
SMILESC=C(N)C(=C)/C=C(\C)c1cnn(-c2ccc(CC)cc2)c1
InChIInChI=1S/C18H21N3/c1-5-16-6-8-18(9-7-16)21-12-17(11-20-21)14(3)10-13(2)15(4)19/h6-12H,2,4-5,19H2,1,3H3/b14-10+
InChIKeyNRRRBZHORGOQOR-GXDHUFHOSA-N
MW279.39 g/mol
LogP3.87
Rot. Bonds5

About (4E)-5-[1-(4-ethylphenyl)pyrazol-4-yl]-3-methylidenehexa-1,4-dien-2-amine

(4E)-5-[1-(4-ethylphenyl)pyrazol-4-yl]-3-methylidenehexa-1,4-dien-2-amine (PubChem CID 164573421) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is (4E)-5-[1-(4-ethylphenyl)pyrazol-4-yl]-3-methylidenehexa-1,4-dien-2-amine.

Molecular Properties

Compound Name(4E)-5-[1-(4-ethylphenyl)pyrazol-4-yl]-3-methylidenehexa-1,4-dien-2-amine
PubChem CID164573421
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name(4E)-5-[1-(4-ethylphenyl)pyrazol-4-yl]-3-methylidenehexa-1,4-dien-2-amine
SMILESC=C(N)C(=C)/C=C(\C)c1cnn(-c2ccc(CC)cc2)c1
InChIInChI=1S/C18H21N3/c1-5-16-6-8-18(9-7-16)21-12-17(11-20-21)14(3)10-13(2)15(4)19/h6-12H,2,4-5,19H2,1,3H3/b14-10+
InChIKeyNRRRBZHORGOQOR-GXDHUFHOSA-N
XLogP3.87
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-5-[1-(4-ethylphenyl)pyrazol-4-yl]-3-methylidenehexa-1,4-dien-2-amine?
The IUPAC name of (4E)-5-[1-(4-ethylphenyl)pyrazol-4-yl]-3-methylidenehexa-1,4-dien-2-amine (CID 164573421) is (4E)-5-[1-(4-ethylphenyl)pyrazol-4-yl]-3-methylidenehexa-1,4-dien-2-amine.
What is the SMILES notation for (4E)-5-[1-(4-ethylphenyl)pyrazol-4-yl]-3-methylidenehexa-1,4-dien-2-amine?
The canonical SMILES for (4E)-5-[1-(4-ethylphenyl)pyrazol-4-yl]-3-methylidenehexa-1,4-dien-2-amine is C=C(N)C(=C)/C=C(\C)c1cnn(-c2ccc(CC)cc2)c1.
What is the InChIKey of (4E)-5-[1-(4-ethylphenyl)pyrazol-4-yl]-3-methylidenehexa-1,4-dien-2-amine?
The InChIKey is NRRRBZHORGOQOR-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H21N3/c1-5-16-6-8-18(9-7-16)21-12-17(11-20-21)14(3)10-13(2)15(4)19/h6-12H,2,4-5,19H2,1,3H3/b14-10+.
What are the key properties of (4E)-5-[1-(4-ethylphenyl)pyrazol-4-yl]-3-methylidenehexa-1,4-dien-2-amine?
(4E)-5-[1-(4-ethylphenyl)pyrazol-4-yl]-3-methylidenehexa-1,4-dien-2-amine has a molecular weight of 279.39 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-[1-(4-ethylphenyl)pyrazol-4-yl]-3-methylidenehexa-1,4-dien-2-amine is sourced from PubChem (CID 164573421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).