acetylene;5-(4-chloro-3-fluorophenyl)octan-3-one;3-[(2E,4Z)-4-cyclopropylhexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole

C29H40ClFN2O — CID 176969214

IUPACacetylene;5-(4-chloro-3-fluorophenyl)octan-3-one;3-[(2E,4Z)-4-cyclopropylhexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole
SMILESC#C.C/C=C(C(=C/C)\C1=NNC(C)C1)/C1CC1.CCCC(CC(=O)CC)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H18ClFO.C13H20N2.C2H2/c1-3-5-10(8-12(17)4-2)11-6-7-13(15)14(16)9-11;1-4-11(10-6-7-10)12(5-2)13-8-9(3)14-15-13;1-2/h6-7,9-10H,3-5,8H2,1-2H3;4-5,9-10,14H,6-8H2,1-3H3;1-2H/b;11-4-,12-5+;
InChIKeyGSMFOBUTBIUAED-FBORXEISSA-N
MW487.10 g/mol
LogP8.01
Rot. Bonds9

About acetylene;5-(4-chloro-3-fluorophenyl)octan-3-one;3-[(2E,4Z)-4-cyclopropylhexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole

acetylene;5-(4-chloro-3-fluorophenyl)octan-3-one;3-[(2E,4Z)-4-cyclopropylhexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole (PubChem CID 176969214) has the molecular formula C29H40ClFN2O and a molecular weight of 487.10 g/mol. Its IUPAC name is acetylene;5-(4-chloro-3-fluorophenyl)octan-3-one;3-[(2E,4Z)-4-cyclopropylhexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole.

Molecular Properties

Compound Nameacetylene;5-(4-chloro-3-fluorophenyl)octan-3-one;3-[(2E,4Z)-4-cyclopropylhexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole
PubChem CID176969214
Molecular FormulaC29H40ClFN2O
Molecular Weight487.10 g/mol
Exact Mass486.28
IUPAC Nameacetylene;5-(4-chloro-3-fluorophenyl)octan-3-one;3-[(2E,4Z)-4-cyclopropylhexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole
SMILESC#C.C/C=C(C(=C/C)\C1=NNC(C)C1)/C1CC1.CCCC(CC(=O)CC)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H18ClFO.C13H20N2.C2H2/c1-3-5-10(8-12(17)4-2)11-6-7-13(15)14(16)9-11;1-4-11(10-6-7-10)12(5-2)13-8-9(3)14-15-13;1-2/h6-7,9-10H,3-5,8H2,1-2H3;4-5,9-10,14H,6-8H2,1-3H3;1-2H/b;11-4-,12-5+;
InChIKeyGSMFOBUTBIUAED-FBORXEISSA-N
XLogP8.01
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.10
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze acetylene;5-(4-chloro-3-fluorophenyl)octan-3-one;3-[(2E,4Z)-4-cyclopropylhexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetylene;5-(4-chloro-3-fluorophenyl)octan-3-one;3-[(2E,4Z)-4-cyclopropylhexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole?
The IUPAC name of acetylene;5-(4-chloro-3-fluorophenyl)octan-3-one;3-[(2E,4Z)-4-cyclopropylhexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole (CID 176969214) is acetylene;5-(4-chloro-3-fluorophenyl)octan-3-one;3-[(2E,4Z)-4-cyclopropylhexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole.
What is the SMILES notation for acetylene;5-(4-chloro-3-fluorophenyl)octan-3-one;3-[(2E,4Z)-4-cyclopropylhexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole?
The canonical SMILES for acetylene;5-(4-chloro-3-fluorophenyl)octan-3-one;3-[(2E,4Z)-4-cyclopropylhexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole is C#C.C/C=C(C(=C/C)\C1=NNC(C)C1)/C1CC1.CCCC(CC(=O)CC)c1ccc(Cl)c(F)c1.
What is the InChIKey of acetylene;5-(4-chloro-3-fluorophenyl)octan-3-one;3-[(2E,4Z)-4-cyclopropylhexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole?
The InChIKey is GSMFOBUTBIUAED-FBORXEISSA-N. The full InChI is InChI=1S/C14H18ClFO.C13H20N2.C2H2/c1-3-5-10(8-12(17)4-2)11-6-7-13(15)14(16)9-11;1-4-11(10-6-7-10)12(5-2)13-8-9(3)14-15-13;1-2/h6-7,9-10H,3-5,8H2,1-2H3;4-5,9-10,14H,6-8H2,1-3H3;1-2H/b;11-4-,12-5+;.
What are the key properties of acetylene;5-(4-chloro-3-fluorophenyl)octan-3-one;3-[(2E,4Z)-4-cyclopropylhexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole?
acetylene;5-(4-chloro-3-fluorophenyl)octan-3-one;3-[(2E,4Z)-4-cyclopropylhexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole has a molecular weight of 487.10 g/mol, XLogP of 8.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;5-(4-chloro-3-fluorophenyl)octan-3-one;3-[(2E,4Z)-4-cyclopropylhexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole is sourced from PubChem (CID 176969214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).