4-bromo-1,5-diethyl-3-methylidene-2-phenylpyrazole;1-[(E)-3-cyclohexylprop-1-enyl]-4-fluorobenzene

C29H36BrFN2 — CID 143255438

IUPAC4-bromo-1,5-diethyl-3-methylidene-2-phenylpyrazole;1-[(E)-3-cyclohexylprop-1-enyl]-4-fluorobenzene
SMILESC=C1C(Br)=C(CC)N(CC)N1c1ccccc1.Fc1ccc(/C=C/CC2CCCCC2)cc1
InChIInChI=1S/C15H19F.C14H17BrN2/c16-15-11-9-14(10-12-15)8-4-7-13-5-2-1-3-6-13;1-4-13-14(15)11(3)17(16(13)5-2)12-9-7-6-8-10-12/h4,8-13H,1-3,5-7H2;6-10H,3-5H2,1-2H3/b8-4+;
InChIKeyOKQYZCSVLAQRPN-ZFXMFRGYSA-N
MW511.52 g/mol
LogP9.08
Rot. Bonds6

About 4-bromo-1,5-diethyl-3-methylidene-2-phenylpyrazole;1-[(E)-3-cyclohexylprop-1-enyl]-4-fluorobenzene

4-bromo-1,5-diethyl-3-methylidene-2-phenylpyrazole;1-[(E)-3-cyclohexylprop-1-enyl]-4-fluorobenzene (PubChem CID 143255438) has the molecular formula C29H36BrFN2 and a molecular weight of 511.52 g/mol. Its IUPAC name is 4-bromo-1,5-diethyl-3-methylidene-2-phenylpyrazole;1-[(E)-3-cyclohexylprop-1-enyl]-4-fluorobenzene.

Molecular Properties

Compound Name4-bromo-1,5-diethyl-3-methylidene-2-phenylpyrazole;1-[(E)-3-cyclohexylprop-1-enyl]-4-fluorobenzene
PubChem CID143255438
Molecular FormulaC29H36BrFN2
Molecular Weight511.52 g/mol
Exact Mass510.20
IUPAC Name4-bromo-1,5-diethyl-3-methylidene-2-phenylpyrazole;1-[(E)-3-cyclohexylprop-1-enyl]-4-fluorobenzene
SMILESC=C1C(Br)=C(CC)N(CC)N1c1ccccc1.Fc1ccc(/C=C/CC2CCCCC2)cc1
InChIInChI=1S/C15H19F.C14H17BrN2/c16-15-11-9-14(10-12-15)8-4-7-13-5-2-1-3-6-13;1-4-13-14(15)11(3)17(16(13)5-2)12-9-7-6-8-10-12/h4,8-13H,1-3,5-7H2;6-10H,3-5H2,1-2H3/b8-4+;
InChIKeyOKQYZCSVLAQRPN-ZFXMFRGYSA-N
XLogP9.08
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.52
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,5-diethyl-3-methylidene-2-phenylpyrazole;1-[(E)-3-cyclohexylprop-1-enyl]-4-fluorobenzene?
The IUPAC name of 4-bromo-1,5-diethyl-3-methylidene-2-phenylpyrazole;1-[(E)-3-cyclohexylprop-1-enyl]-4-fluorobenzene (CID 143255438) is 4-bromo-1,5-diethyl-3-methylidene-2-phenylpyrazole;1-[(E)-3-cyclohexylprop-1-enyl]-4-fluorobenzene.
What is the SMILES notation for 4-bromo-1,5-diethyl-3-methylidene-2-phenylpyrazole;1-[(E)-3-cyclohexylprop-1-enyl]-4-fluorobenzene?
The canonical SMILES for 4-bromo-1,5-diethyl-3-methylidene-2-phenylpyrazole;1-[(E)-3-cyclohexylprop-1-enyl]-4-fluorobenzene is C=C1C(Br)=C(CC)N(CC)N1c1ccccc1.Fc1ccc(/C=C/CC2CCCCC2)cc1.
What is the InChIKey of 4-bromo-1,5-diethyl-3-methylidene-2-phenylpyrazole;1-[(E)-3-cyclohexylprop-1-enyl]-4-fluorobenzene?
The InChIKey is OKQYZCSVLAQRPN-ZFXMFRGYSA-N. The full InChI is InChI=1S/C15H19F.C14H17BrN2/c16-15-11-9-14(10-12-15)8-4-7-13-5-2-1-3-6-13;1-4-13-14(15)11(3)17(16(13)5-2)12-9-7-6-8-10-12/h4,8-13H,1-3,5-7H2;6-10H,3-5H2,1-2H3/b8-4+;.
What are the key properties of 4-bromo-1,5-diethyl-3-methylidene-2-phenylpyrazole;1-[(E)-3-cyclohexylprop-1-enyl]-4-fluorobenzene?
4-bromo-1,5-diethyl-3-methylidene-2-phenylpyrazole;1-[(E)-3-cyclohexylprop-1-enyl]-4-fluorobenzene has a molecular weight of 511.52 g/mol, XLogP of 9.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,5-diethyl-3-methylidene-2-phenylpyrazole;1-[(E)-3-cyclohexylprop-1-enyl]-4-fluorobenzene is sourced from PubChem (CID 143255438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).