ethyl 5-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-1H-pyrazole-4-carboxylate

C17H24F3N3O3 — CID 71198645

IUPACethyl 5-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1N(C(=O)C1CCC(C(F)(F)F)CC1)C(C)C
InChIInChI=1S/C17H24F3N3O3/c1-4-26-16(25)13-9-21-22-14(13)23(10(2)3)15(24)11-5-7-12(8-6-11)17(18,19)20/h9-12H,4-8H2,1-3H3,(H,21,22)
InChIKeyZHYLGDZPSAOHJI-UHFFFAOYSA-N
MW375.39 g/mol
LogP3.70
Rot. Bonds5

About ethyl 5-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-1H-pyrazole-4-carboxylate

ethyl 5-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-1H-pyrazole-4-carboxylate (PubChem CID 71198645) has the molecular formula C17H24F3N3O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is ethyl 5-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-1H-pyrazole-4-carboxylate
PubChem CID71198645
Molecular FormulaC17H24F3N3O3
Molecular Weight375.39 g/mol
Exact Mass375.18
IUPAC Nameethyl 5-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1N(C(=O)C1CCC(C(F)(F)F)CC1)C(C)C
InChIInChI=1S/C17H24F3N3O3/c1-4-26-16(25)13-9-21-22-14(13)23(10(2)3)15(24)11-5-7-12(8-6-11)17(18,19)20/h9-12H,4-8H2,1-3H3,(H,21,22)
InChIKeyZHYLGDZPSAOHJI-UHFFFAOYSA-N
XLogP3.70
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-1H-pyrazole-4-carboxylate (CID 71198645) is ethyl 5-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1N(C(=O)C1CCC(C(F)(F)F)CC1)C(C)C.
What is the InChIKey of ethyl 5-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-1H-pyrazole-4-carboxylate?
The InChIKey is ZHYLGDZPSAOHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O3/c1-4-26-16(25)13-9-21-22-14(13)23(10(2)3)15(24)11-5-7-12(8-6-11)17(18,19)20/h9-12H,4-8H2,1-3H3,(H,21,22).
What are the key properties of ethyl 5-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-1H-pyrazole-4-carboxylate?
ethyl 5-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-1H-pyrazole-4-carboxylate has a molecular weight of 375.39 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 71198645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).