ethyl 1-[4-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C21H16F3N5O3S — CID 112821014

IUPACethyl 1-[4-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)Nc3nc(-c4ccc[nH]4)cs3)cc2)c1C(F)(F)F
InChIInChI=1S/C21H16F3N5O3S/c1-2-32-19(31)14-10-26-29(17(14)21(22,23)24)13-7-5-12(6-8-13)18(30)28-20-27-16(11-33-20)15-4-3-9-25-15/h3-11,25H,2H2,1H3,(H,27,28,30)
InChIKeyWRCQTVNEHAFMFC-UHFFFAOYSA-N
MW475.45 g/mol
LogP4.77
Rot. Bonds6

About ethyl 1-[4-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 112821014) has the molecular formula C21H16F3N5O3S and a molecular weight of 475.45 g/mol. Its IUPAC name is ethyl 1-[4-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID112821014
Molecular FormulaC21H16F3N5O3S
Molecular Weight475.45 g/mol
Exact Mass475.09
IUPAC Nameethyl 1-[4-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)Nc3nc(-c4ccc[nH]4)cs3)cc2)c1C(F)(F)F
InChIInChI=1S/C21H16F3N5O3S/c1-2-32-19(31)14-10-26-29(17(14)21(22,23)24)13-7-5-12(6-8-13)18(30)28-20-27-16(11-33-20)15-4-3-9-25-15/h3-11,25H,2H2,1H3,(H,27,28,30)
InChIKeyWRCQTVNEHAFMFC-UHFFFAOYSA-N
XLogP4.77
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 112821014) is ethyl 1-[4-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3nc(-c4ccc[nH]4)cs3)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is WRCQTVNEHAFMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3S/c1-2-32-19(31)14-10-26-29(17(14)21(22,23)24)13-7-5-12(6-8-13)18(30)28-20-27-16(11-33-20)15-4-3-9-25-15/h3-11,25H,2H2,1H3,(H,27,28,30).
What are the key properties of ethyl 1-[4-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 475.45 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 112821014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).