(4-tert-butylphenyl) (Z)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate

C18H18ClF3N2O2 — CID 92908945

IUPAC(4-tert-butylphenyl) (Z)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
SMILESCn1nc(C(F)(F)F)c(/C=C\C(=O)Oc2ccc(C(C)(C)C)cc2)c1Cl
InChIInChI=1S/C18H18ClF3N2O2/c1-17(2,3)11-5-7-12(8-6-11)26-14(25)10-9-13-15(18(20,21)22)23-24(4)16(13)19/h5-10H,1-4H3/b10-9-
InChIKeyOOSPWZQDLUQENI-KTKRTIGZSA-N
MW386.80 g/mol
LogP5.01
Rot. Bonds3

About (4-tert-butylphenyl) (Z)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate

(4-tert-butylphenyl) (Z)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate (PubChem CID 92908945) has the molecular formula C18H18ClF3N2O2 and a molecular weight of 386.80 g/mol. Its IUPAC name is (4-tert-butylphenyl) (Z)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name(4-tert-butylphenyl) (Z)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
PubChem CID92908945
Molecular FormulaC18H18ClF3N2O2
Molecular Weight386.80 g/mol
Exact Mass386.10
IUPAC Name(4-tert-butylphenyl) (Z)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
SMILESCn1nc(C(F)(F)F)c(/C=C\C(=O)Oc2ccc(C(C)(C)C)cc2)c1Cl
InChIInChI=1S/C18H18ClF3N2O2/c1-17(2,3)11-5-7-12(8-6-11)26-14(25)10-9-13-15(18(20,21)22)23-24(4)16(13)19/h5-10H,1-4H3/b10-9-
InChIKeyOOSPWZQDLUQENI-KTKRTIGZSA-N
XLogP5.01
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.80
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid
CID 170872259
bis((4-tert-butylphenyl) (E)-3-[4-(4-tert-butylphenyl)phenyl]prop-2-enoate);bis([4-(4-tert-butylphenyl)phenyl] (E)-3-(4-tert-butylphenyl)prop-2-enoate);ethane
CID 162204319
(4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate
CID 70424353
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)-2-methylpropyl]prop-2-enamide
CID 126803704
[(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] (2S)-2-amino-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate
CID 154706664
N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 24865554
(4-tert-butylphenyl) 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 3978081
(4-tert-butylphenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207685
(4-tert-butylphenyl) 4-chlorobenzoate
CID 587391
(3,5-dimethoxyphenyl) 3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 4831886
[2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792494
butyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 112725037

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) (Z)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate?
The IUPAC name of (4-tert-butylphenyl) (Z)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate (CID 92908945) is (4-tert-butylphenyl) (Z)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for (4-tert-butylphenyl) (Z)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for (4-tert-butylphenyl) (Z)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate is Cn1nc(C(F)(F)F)c(/C=C\C(=O)Oc2ccc(C(C)(C)C)cc2)c1Cl.
What is the InChIKey of (4-tert-butylphenyl) (Z)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate?
The InChIKey is OOSPWZQDLUQENI-KTKRTIGZSA-N. The full InChI is InChI=1S/C18H18ClF3N2O2/c1-17(2,3)11-5-7-12(8-6-11)26-14(25)10-9-13-15(18(20,21)22)23-24(4)16(13)19/h5-10H,1-4H3/b10-9-.
What are the key properties of (4-tert-butylphenyl) (Z)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate?
(4-tert-butylphenyl) (Z)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate has a molecular weight of 386.80 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) (Z)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 92908945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).