4,5-dimethyl-3-penta-1,3-dien-3-yl-1-phenylpyrazole

C16H18N2 — CID 123402628

IUPAC4,5-dimethyl-3-penta-1,3-dien-3-yl-1-phenylpyrazole
SMILESC=CC(=CC)c1nn(-c2ccccc2)c(C)c1C
InChIInChI=1S/C16H18N2/c1-5-14(6-2)16-12(3)13(4)18(17-16)15-10-8-7-9-11-15/h5-11H,1H2,2-4H3
InChIKeyPRSOGJLAHAOTBW-UHFFFAOYSA-N
MW238.33 g/mol
LogP4.08
Rot. Bonds3

About 4,5-dimethyl-3-penta-1,3-dien-3-yl-1-phenylpyrazole

4,5-dimethyl-3-penta-1,3-dien-3-yl-1-phenylpyrazole (PubChem CID 123402628) has the molecular formula C16H18N2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4,5-dimethyl-3-penta-1,3-dien-3-yl-1-phenylpyrazole.

Molecular Properties

Compound Name4,5-dimethyl-3-penta-1,3-dien-3-yl-1-phenylpyrazole
PubChem CID123402628
Molecular FormulaC16H18N2
Molecular Weight238.33 g/mol
Exact Mass238.15
IUPAC Name4,5-dimethyl-3-penta-1,3-dien-3-yl-1-phenylpyrazole
SMILESC=CC(=CC)c1nn(-c2ccccc2)c(C)c1C
InChIInChI=1S/C16H18N2/c1-5-14(6-2)16-12(3)13(4)18(17-16)15-10-8-7-9-11-15/h5-11H,1H2,2-4H3
InChIKeyPRSOGJLAHAOTBW-UHFFFAOYSA-N
XLogP4.08
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethyl-1,3-diphenylpyrazole
CID 13258584
N-(1,1-diphenylethyl)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 143069557
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanimine
CID 67710570
3,5-dimethyl-1-phenyl-4-[(Z)-prop-1-enyl]pyrazole
CID 143867977
N,4-dimethyl-3-[(2Z,4E)-octa-2,4-dien-4-yl]-1-phenylpyrazol-5-amine
CID 134567678
3,5-dimethyl-1-phenyl-N,N-bis(prop-2-enyl)pyrazole-4-sulfonamide
CID 19682229
(3,5-dimethyl-1-phenylpyrazol-4-yl)methanol
CID 2526674
N-benzyl-3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 143069730
(4-hydroxy-5-methyl-1-phenylpyrazol-3-yl)methanetriol
CID 91517033
5-methyl-1,3,4-triphenylpyrazole
CID 1202580
4-methanidyl-3,5-dimethyl-1-phenylpyrazole;yttrium
CID 176877441
(3,5-dimethyl-1-phenylpyrazol-4-yl)-trimethylsilane
CID 130535844

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3-penta-1,3-dien-3-yl-1-phenylpyrazole?
The IUPAC name of 4,5-dimethyl-3-penta-1,3-dien-3-yl-1-phenylpyrazole (CID 123402628) is 4,5-dimethyl-3-penta-1,3-dien-3-yl-1-phenylpyrazole.
What is the SMILES notation for 4,5-dimethyl-3-penta-1,3-dien-3-yl-1-phenylpyrazole?
The canonical SMILES for 4,5-dimethyl-3-penta-1,3-dien-3-yl-1-phenylpyrazole is C=CC(=CC)c1nn(-c2ccccc2)c(C)c1C.
What is the InChIKey of 4,5-dimethyl-3-penta-1,3-dien-3-yl-1-phenylpyrazole?
The InChIKey is PRSOGJLAHAOTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2/c1-5-14(6-2)16-12(3)13(4)18(17-16)15-10-8-7-9-11-15/h5-11H,1H2,2-4H3.
What are the key properties of 4,5-dimethyl-3-penta-1,3-dien-3-yl-1-phenylpyrazole?
4,5-dimethyl-3-penta-1,3-dien-3-yl-1-phenylpyrazole has a molecular weight of 238.33 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-penta-1,3-dien-3-yl-1-phenylpyrazole is sourced from PubChem (CID 123402628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).