ethyl 1-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C18H16F3N5O3 — CID 34704453

IUPACethyl 1-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(NC(=O)c3cnn(C)c3)c2)c1C(F)(F)F
InChIInChI=1S/C18H16F3N5O3/c1-3-29-17(28)14-9-23-26(15(14)18(19,20)21)13-6-4-5-12(7-13)24-16(27)11-8-22-25(2)10-11/h4-10H,3H2,1-2H3,(H,24,27)
InChIKeyZVEQSISLBFUUNE-UHFFFAOYSA-N
MW407.35 g/mol
LogP3.05
Rot. Bonds5

About ethyl 1-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 34704453) has the molecular formula C18H16F3N5O3 and a molecular weight of 407.35 g/mol. Its IUPAC name is ethyl 1-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID34704453
Molecular FormulaC18H16F3N5O3
Molecular Weight407.35 g/mol
Exact Mass407.12
IUPAC Nameethyl 1-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(NC(=O)c3cnn(C)c3)c2)c1C(F)(F)F
InChIInChI=1S/C18H16F3N5O3/c1-3-29-17(28)14-9-23-26(15(14)18(19,20)21)13-6-4-5-12(7-13)24-16(27)11-8-22-25(2)10-11/h4-10H,3H2,1-2H3,(H,24,27)
InChIKeyZVEQSISLBFUUNE-UHFFFAOYSA-N
XLogP3.05
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 55651709
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CID 43074523
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ethyl 1-[4-[(5-pyridin-4-yl-1,2-oxazole-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 112845415
1-methyl-N-(3-pyrrol-1-ylphenyl)pyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 34704453) is ethyl 1-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(NC(=O)c3cnn(C)c3)c2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is ZVEQSISLBFUUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3/c1-3-29-17(28)14-9-23-26(15(14)18(19,20)21)13-6-4-5-12(7-13)24-16(27)11-8-22-25(2)10-11/h4-10H,3H2,1-2H3,(H,24,27).
What are the key properties of ethyl 1-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 407.35 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 34704453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).