methyl 4-[4-methyl-5-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pent-1-enyl]benzoate

C24H23F3N2O2 — CID 172824390

IUPACmethyl 4-[4-methyl-5-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pent-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CCC(C)Cc2ccc(-n3cc(C(F)(F)F)cn3)cc2)cc1
InChIInChI=1S/C24H23F3N2O2/c1-17(4-3-5-18-6-10-20(11-7-18)23(30)31-2)14-19-8-12-22(13-9-19)29-16-21(15-28-29)24(25,26)27/h3,5-13,15-17H,4,14H2,1-2H3
InChIKeyUQXAKTLEWPTWNP-UHFFFAOYSA-N
MW428.45 g/mol
LogP5.96
Rot. Bonds7

About methyl 4-[4-methyl-5-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pent-1-enyl]benzoate

methyl 4-[4-methyl-5-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pent-1-enyl]benzoate (PubChem CID 172824390) has the molecular formula C24H23F3N2O2 and a molecular weight of 428.45 g/mol. Its IUPAC name is methyl 4-[4-methyl-5-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pent-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-methyl-5-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pent-1-enyl]benzoate
PubChem CID172824390
Molecular FormulaC24H23F3N2O2
Molecular Weight428.45 g/mol
Exact Mass428.17
IUPAC Namemethyl 4-[4-methyl-5-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pent-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CCC(C)Cc2ccc(-n3cc(C(F)(F)F)cn3)cc2)cc1
InChIInChI=1S/C24H23F3N2O2/c1-17(4-3-5-18-6-10-20(11-7-18)23(30)31-2)14-19-8-12-22(13-9-19)29-16-21(15-28-29)24(25,26)27/h3,5-13,15-17H,4,14H2,1-2H3
InChIKeyUQXAKTLEWPTWNP-UHFFFAOYSA-N
XLogP5.96
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.45
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)-3-phenyl-1H-pyrazole-4-carboxylic acid
CID 2513400
3-[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic Acid
CID 1486675
methyl 1,3-diphenyl-1H-pyrazole-4-carboxylate
CID 827499
3-(4-Methylphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 882303
Ethyl 1,3-diphenyl-1H-pyrazole-4-carboxylate
CID 882876
ethyl 4-({[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 1342829
ethyl 4-benzoyl-1-(4-methylphenyl)-1H-pyrazole-3-carboxylate
CID 11948801
methyl 4-{[3-({[3-(1H-pyrazol-1-yl)phenyl]amino}carbonyl)-1-piperidinyl]methyl}benzoate
CID 24819484
Methyl 4-[1-(3-phenylphenyl)triazol-4-yl]benzoate
CID 162659087
4-(5-Methyl-3-trifluoromethyl-pyrazol-1-ylmethyl)-benzoic acid methyl ester
CID 889232
Methyl 5-(benzoyloxyiminomethyl)-1-phenylpyrazole-4-carboxylate
CID 2745768
Methyl 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]benzoate
CID 72546772

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-methyl-5-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pent-1-enyl]benzoate?
The IUPAC name of methyl 4-[4-methyl-5-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pent-1-enyl]benzoate (CID 172824390) is methyl 4-[4-methyl-5-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pent-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[4-methyl-5-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pent-1-enyl]benzoate?
The canonical SMILES for methyl 4-[4-methyl-5-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pent-1-enyl]benzoate is COC(=O)c1ccc(C=CCC(C)Cc2ccc(-n3cc(C(F)(F)F)cn3)cc2)cc1.
What is the InChIKey of methyl 4-[4-methyl-5-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pent-1-enyl]benzoate?
The InChIKey is UQXAKTLEWPTWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O2/c1-17(4-3-5-18-6-10-20(11-7-18)23(30)31-2)14-19-8-12-22(13-9-19)29-16-21(15-28-29)24(25,26)27/h3,5-13,15-17H,4,14H2,1-2H3.
What are the key properties of methyl 4-[4-methyl-5-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pent-1-enyl]benzoate?
methyl 4-[4-methyl-5-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pent-1-enyl]benzoate has a molecular weight of 428.45 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-methyl-5-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pent-1-enyl]benzoate is sourced from PubChem (CID 172824390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).