ethyl 5-[cyclohexanecarbonyl(oxan-4-yl)amino]-1H-pyrazole-4-carboxylate

C18H27N3O4 — CID 71181518

IUPACethyl 5-[cyclohexanecarbonyl(oxan-4-yl)amino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1N(C(=O)C1CCCCC1)C1CCOCC1
InChIInChI=1S/C18H27N3O4/c1-2-25-18(23)15-12-19-20-16(15)21(14-8-10-24-11-9-14)17(22)13-6-4-3-5-7-13/h12-14H,2-11H2,1H3,(H,19,20)
InChIKeyLGSGULAJXAVLGG-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.68
Rot. Bonds5

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

ethyl 5-[cyclohexanecarbonyl(oxan-4-yl)amino]-1H-pyrazole-4-carboxylate (PubChem CID 71181518) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl 5-[cyclohexanecarbonyl(oxan-4-yl)amino]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[cyclohexanecarbonyl(oxan-4-yl)amino]-1H-pyrazole-4-carboxylate
PubChem CID71181518
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nameethyl 5-[cyclohexanecarbonyl(oxan-4-yl)amino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1N(C(=O)C1CCCCC1)C1CCOCC1
InChIInChI=1S/C18H27N3O4/c1-2-25-18(23)15-12-19-20-16(15)21(14-8-10-24-11-9-14)17(22)13-6-4-3-5-7-13/h12-14H,2-11H2,1H3,(H,19,20)
InChIKeyLGSGULAJXAVLGG-UHFFFAOYSA-N
XLogP2.68
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[cyclohexanecarbonyl(oxan-4-yl)amino]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[cyclohexanecarbonyl(oxan-4-yl)amino]-1H-pyrazole-4-carboxylate (CID 71181518) is ethyl 5-[cyclohexanecarbonyl(oxan-4-yl)amino]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[cyclohexanecarbonyl(oxan-4-yl)amino]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[cyclohexanecarbonyl(oxan-4-yl)amino]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1N(C(=O)C1CCCCC1)C1CCOCC1.
What is the InChIKey of ethyl 5-[cyclohexanecarbonyl(oxan-4-yl)amino]-1H-pyrazole-4-carboxylate?
The InChIKey is LGSGULAJXAVLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-2-25-18(23)15-12-19-20-16(15)21(14-8-10-24-11-9-14)17(22)13-6-4-3-5-7-13/h12-14H,2-11H2,1H3,(H,19,20).
What are the key properties of ethyl 5-[cyclohexanecarbonyl(oxan-4-yl)amino]-1H-pyrazole-4-carboxylate?
ethyl 5-[cyclohexanecarbonyl(oxan-4-yl)amino]-1H-pyrazole-4-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[cyclohexanecarbonyl(oxan-4-yl)amino]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 71181518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).