ethyl 5-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1H-pyrazole-4-carboxylate

C17H27N3O3 — CID 58924605

IUPACethyl 5-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C17H27N3O3/c1-5-23-17(22)14-10-18-19-15(14)20(11(2)3)16(21)13-8-6-12(4)7-9-13/h10-13H,5-9H2,1-4H3,(H,18,19)
InChIKeyDEQMROUQOLYSCY-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.15
Rot. Bonds5

About ethyl 5-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1H-pyrazole-4-carboxylate

ethyl 5-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1H-pyrazole-4-carboxylate (PubChem CID 58924605) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl 5-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1H-pyrazole-4-carboxylate
PubChem CID58924605
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nameethyl 5-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C17H27N3O3/c1-5-23-17(22)14-10-18-19-15(14)20(11(2)3)16(21)13-8-6-12(4)7-9-13/h10-13H,5-9H2,1-4H3,(H,18,19)
InChIKeyDEQMROUQOLYSCY-UHFFFAOYSA-N
XLogP3.15
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1H-pyrazole-4-carboxylate (CID 58924605) is ethyl 5-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1N(C(=O)C1CCC(C)CC1)C(C)C.
What is the InChIKey of ethyl 5-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1H-pyrazole-4-carboxylate?
The InChIKey is DEQMROUQOLYSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-5-23-17(22)14-10-18-19-15(14)20(11(2)3)16(21)13-8-6-12(4)7-9-13/h10-13H,5-9H2,1-4H3,(H,18,19).
What are the key properties of ethyl 5-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1H-pyrazole-4-carboxylate?
ethyl 5-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1H-pyrazole-4-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 58924605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).