ethyl 5-(difluoromethyl)-1-[[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]pyrazole-4-carboxylate

C19H30F2N4O3 — CID 56575572

IUPACethyl 5-(difluoromethyl)-1-[[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CN2CCC(C(=O)NC(C)C(C)C)CC2)c1C(F)F
InChIInChI=1S/C19H30F2N4O3/c1-5-28-19(27)15-10-22-25(16(15)17(20)21)11-24-8-6-14(7-9-24)18(26)23-13(4)12(2)3/h10,12-14,17H,5-9,11H2,1-4H3,(H,23,26)
InChIKeyMKGMHZPJCXTOHL-UHFFFAOYSA-N
MW400.47 g/mol
LogP2.83
Rot. Bonds8

About ethyl 5-(difluoromethyl)-1-[[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]pyrazole-4-carboxylate

ethyl 5-(difluoromethyl)-1-[[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]pyrazole-4-carboxylate (PubChem CID 56575572) has the molecular formula C19H30F2N4O3 and a molecular weight of 400.47 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-[[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-[[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]pyrazole-4-carboxylate
PubChem CID56575572
Molecular FormulaC19H30F2N4O3
Molecular Weight400.47 g/mol
Exact Mass400.23
IUPAC Nameethyl 5-(difluoromethyl)-1-[[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CN2CCC(C(=O)NC(C)C(C)C)CC2)c1C(F)F
InChIInChI=1S/C19H30F2N4O3/c1-5-28-19(27)15-10-22-25(16(15)17(20)21)11-24-8-6-14(7-9-24)18(26)23-13(4)12(2)3/h10,12-14,17H,5-9,11H2,1-4H3,(H,23,26)
InChIKeyMKGMHZPJCXTOHL-UHFFFAOYSA-N
XLogP2.83
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-[[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-[[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]pyrazole-4-carboxylate (CID 56575572) is ethyl 5-(difluoromethyl)-1-[[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-[[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-[[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(CN2CCC(C(=O)NC(C)C(C)C)CC2)c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-[[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]pyrazole-4-carboxylate?
The InChIKey is MKGMHZPJCXTOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F2N4O3/c1-5-28-19(27)15-10-22-25(16(15)17(20)21)11-24-8-6-14(7-9-24)18(26)23-13(4)12(2)3/h10,12-14,17H,5-9,11H2,1-4H3,(H,23,26).
What are the key properties of ethyl 5-(difluoromethyl)-1-[[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]pyrazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1-[[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]pyrazole-4-carboxylate has a molecular weight of 400.47 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-[[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 56575572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).