4-[(1E)-2,3-dimethylbuta-1,3-dienyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-pyrazole

C15H17FN2 — CID 146648712

IUPAC4-[(1E)-2,3-dimethylbuta-1,3-dienyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-pyrazole
SMILESC=C(C)/C(C)=C/c1cn[nH]c1C1=CC=C(F)CC1
InChIInChI=1S/C15H17FN2/c1-10(2)11(3)8-13-9-17-18-15(13)12-4-6-14(16)7-5-12/h4,6,8-9H,1,5,7H2,2-3H3,(H,17,18)/b11-8+
InChIKeyVPXKDDFHTNCYAI-DHZHZOJOSA-N
MW244.31 g/mol
LogP4.42
Rot. Bonds3

About 4-[(1E)-2,3-dimethylbuta-1,3-dienyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-pyrazole

4-[(1E)-2,3-dimethylbuta-1,3-dienyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-pyrazole (PubChem CID 146648712) has the molecular formula C15H17FN2 and a molecular weight of 244.31 g/mol. Its IUPAC name is 4-[(1E)-2,3-dimethylbuta-1,3-dienyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-pyrazole.

Molecular Properties

Compound Name4-[(1E)-2,3-dimethylbuta-1,3-dienyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-pyrazole
PubChem CID146648712
Molecular FormulaC15H17FN2
Molecular Weight244.31 g/mol
Exact Mass244.14
IUPAC Name4-[(1E)-2,3-dimethylbuta-1,3-dienyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-pyrazole
SMILESC=C(C)/C(C)=C/c1cn[nH]c1C1=CC=C(F)CC1
InChIInChI=1S/C15H17FN2/c1-10(2)11(3)8-13-9-17-18-15(13)12-4-6-14(16)7-5-12/h4,6,8-9H,1,5,7H2,2-3H3,(H,17,18)/b11-8+
InChIKeyVPXKDDFHTNCYAI-DHZHZOJOSA-N
XLogP4.42
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-2,3-dimethylbuta-1,3-dienyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-pyrazole?
The IUPAC name of 4-[(1E)-2,3-dimethylbuta-1,3-dienyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-pyrazole (CID 146648712) is 4-[(1E)-2,3-dimethylbuta-1,3-dienyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-pyrazole.
What is the SMILES notation for 4-[(1E)-2,3-dimethylbuta-1,3-dienyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-pyrazole?
The canonical SMILES for 4-[(1E)-2,3-dimethylbuta-1,3-dienyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-pyrazole is C=C(C)/C(C)=C/c1cn[nH]c1C1=CC=C(F)CC1.
What is the InChIKey of 4-[(1E)-2,3-dimethylbuta-1,3-dienyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-pyrazole?
The InChIKey is VPXKDDFHTNCYAI-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H17FN2/c1-10(2)11(3)8-13-9-17-18-15(13)12-4-6-14(16)7-5-12/h4,6,8-9H,1,5,7H2,2-3H3,(H,17,18)/b11-8+.
What are the key properties of 4-[(1E)-2,3-dimethylbuta-1,3-dienyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-pyrazole?
4-[(1E)-2,3-dimethylbuta-1,3-dienyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-pyrazole has a molecular weight of 244.31 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-2,3-dimethylbuta-1,3-dienyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-pyrazole is sourced from PubChem (CID 146648712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).