ethyl 4-(2-chloro-3-methoxyphenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate

C23H25ClF3N3O4 — CID 154636118

IUPACethyl 4-(2-chloro-3-methoxyphenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(OC)c2Cl)c[nH]c1-c1cnn(CCC(C)(C)O)c1C(F)(F)F
InChIInChI=1S/C23H25ClF3N3O4/c1-5-34-21(31)17-14(13-7-6-8-16(33-4)18(13)24)11-28-19(17)15-12-29-30(10-9-22(2,3)32)20(15)23(25,26)27/h6-8,11-12,28,32H,5,9-10H2,1-4H3
InChIKeySPLHZCWKOVCNJP-UHFFFAOYSA-N
MW499.92 g/mol
LogP5.56
Rot. Bonds8

About ethyl 4-(2-chloro-3-methoxyphenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate

ethyl 4-(2-chloro-3-methoxyphenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate (PubChem CID 154636118) has the molecular formula C23H25ClF3N3O4 and a molecular weight of 499.92 g/mol. Its IUPAC name is ethyl 4-(2-chloro-3-methoxyphenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-3-methoxyphenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
PubChem CID154636118
Molecular FormulaC23H25ClF3N3O4
Molecular Weight499.92 g/mol
Exact Mass499.15
IUPAC Nameethyl 4-(2-chloro-3-methoxyphenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(OC)c2Cl)c[nH]c1-c1cnn(CCC(C)(C)O)c1C(F)(F)F
InChIInChI=1S/C23H25ClF3N3O4/c1-5-34-21(31)17-14(13-7-6-8-16(33-4)18(13)24)11-28-19(17)15-12-29-30(10-9-22(2,3)32)20(15)23(25,26)27/h6-8,11-12,28,32H,5,9-10H2,1-4H3
InChIKeySPLHZCWKOVCNJP-UHFFFAOYSA-N
XLogP5.56
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.92
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-3-methoxyphenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(2-chloro-3-methoxyphenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate (CID 154636118) is ethyl 4-(2-chloro-3-methoxyphenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-chloro-3-methoxyphenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(2-chloro-3-methoxyphenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(-c2cccc(OC)c2Cl)c[nH]c1-c1cnn(CCC(C)(C)O)c1C(F)(F)F.
What is the InChIKey of ethyl 4-(2-chloro-3-methoxyphenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?
The InChIKey is SPLHZCWKOVCNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N3O4/c1-5-34-21(31)17-14(13-7-6-8-16(33-4)18(13)24)11-28-19(17)15-12-29-30(10-9-22(2,3)32)20(15)23(25,26)27/h6-8,11-12,28,32H,5,9-10H2,1-4H3.
What are the key properties of ethyl 4-(2-chloro-3-methoxyphenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?
ethyl 4-(2-chloro-3-methoxyphenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate has a molecular weight of 499.92 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-3-methoxyphenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 154636118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).