ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate

C25H22ClF6N3O3 — CID 19852147

IUPACethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate
SMILESC=C(C)CC1(C(=O)OCC)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C25H22ClF6N3O3/c1-4-38-21(36)23(12-14(2)3)13-35(22(37)33-17-8-6-16(7-9-17)24(27,28)29)34-20(23)15-5-10-18(19(26)11-15)25(30,31)32/h5-11H,2,4,12-13H2,1,3H3,(H,33,37)
InChIKeyYJTWMEUPDOSQKJ-UHFFFAOYSA-N
MW561.91 g/mol
LogP7.15
Rot. Bonds6

About ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate

ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate (PubChem CID 19852147) has the molecular formula C25H22ClF6N3O3 and a molecular weight of 561.91 g/mol. Its IUPAC name is ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate
PubChem CID19852147
Molecular FormulaC25H22ClF6N3O3
Molecular Weight561.91 g/mol
Exact Mass561.13
IUPAC Nameethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate
SMILESC=C(C)CC1(C(=O)OCC)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C25H22ClF6N3O3/c1-4-38-21(36)23(12-14(2)3)13-35(22(37)33-17-8-6-16(7-9-17)24(27,28)29)34-20(23)15-5-10-18(19(26)11-15)25(30,31)32/h5-11H,2,4,12-13H2,1,3H3,(H,33,37)
InChIKeyYJTWMEUPDOSQKJ-UHFFFAOYSA-N
XLogP7.15
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.91
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate (CID 19852147) is ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate is C=C(C)CC1(C(=O)OCC)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate?
The InChIKey is YJTWMEUPDOSQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF6N3O3/c1-4-38-21(36)23(12-14(2)3)13-35(22(37)33-17-8-6-16(7-9-17)24(27,28)29)34-20(23)15-5-10-18(19(26)11-15)25(30,31)32/h5-11H,2,4,12-13H2,1,3H3,(H,33,37).
What are the key properties of ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate?
ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate has a molecular weight of 561.91 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 19852147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).