(E)-3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]prop-2-enoic acid

C18H18ClF3N2O2 — CID 68551880

IUPAC(E)-3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]prop-2-enoic acid
SMILESCC(C)(C)c1cc(/C=C/C(=O)O)n(Cc2ccc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C18H18ClF3N2O2/c1-17(2,3)15-9-13(6-7-16(25)26)24(23-15)10-11-4-5-12(8-14(11)19)18(20,21)22/h4-9H,10H2,1-3H3,(H,25,26)/b7-6+
InChIKeyDZJHGGPILLGZIA-VOTSOKGWSA-N
MW386.80 g/mol
LogP5.00
Rot. Bonds4

About (E)-3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]prop-2-enoic acid

(E)-3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]prop-2-enoic acid (PubChem CID 68551880) has the molecular formula C18H18ClF3N2O2 and a molecular weight of 386.80 g/mol. Its IUPAC name is (E)-3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]prop-2-enoic acid
PubChem CID68551880
Molecular FormulaC18H18ClF3N2O2
Molecular Weight386.80 g/mol
Exact Mass386.10
IUPAC Name(E)-3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]prop-2-enoic acid
SMILESCC(C)(C)c1cc(/C=C/C(=O)O)n(Cc2ccc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C18H18ClF3N2O2/c1-17(2,3)15-9-13(6-7-16(25)26)24(23-15)10-11-4-5-12(8-14(11)19)18(20,21)22/h4-9H,10H2,1-3H3,(H,25,26)/b7-6+
InChIKeyDZJHGGPILLGZIA-VOTSOKGWSA-N
XLogP5.00
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.80
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]-N-pentylsulfonylprop-2-enamide
CID 69077340
ethyl 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethoxy)pyrazol-5-yl]prop-2-enoate
CID 90712211
(E)-5-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(methoxymethoxy)pyrazol-5-yl]pent-2-enoic acid
CID 174548635
3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide
CID 68549908
(E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methoxypropylsulfonyl)prop-2-enamide
CID 68550285
3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-3-yl]prop-2-enoic acid
CID 68913179
(E)-3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid
CID 11523788
2-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]acetic acid
CID 11711124
3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate
CID 69403241
(E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(oxan-4-yloxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide
CID 68550319
3-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 77004154
2-chloro-1-ethyl-4-(trifluoromethyl)benzene;ethane
CID 144611727

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]prop-2-enoic acid (CID 68551880) is (E)-3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]prop-2-enoic acid is CC(C)(C)c1cc(/C=C/C(=O)O)n(Cc2ccc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of (E)-3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]prop-2-enoic acid?
The InChIKey is DZJHGGPILLGZIA-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H18ClF3N2O2/c1-17(2,3)15-9-13(6-7-16(25)26)24(23-15)10-11-4-5-12(8-14(11)19)18(20,21)22/h4-9H,10H2,1-3H3,(H,25,26)/b7-6+.
What are the key properties of (E)-3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]prop-2-enoic acid?
(E)-3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]prop-2-enoic acid has a molecular weight of 386.80 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 68551880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).