methyl 4-methyl-1-[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate

C17H27N3O3 — CID 55981570

IUPACmethyl 4-methyl-1-[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cc(CC(C)C)[nH]n2)CCC(C)CC1
InChIInChI=1S/C17H27N3O3/c1-11(2)9-13-10-14(20-19-13)15(21)18-17(16(22)23-4)7-5-12(3)6-8-17/h10-12H,5-9H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyUCTSQUKKRISJQT-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.46
Rot. Bonds5

About methyl 4-methyl-1-[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate

methyl 4-methyl-1-[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 55981570) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl 4-methyl-1-[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-1-[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID55981570
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Namemethyl 4-methyl-1-[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cc(CC(C)C)[nH]n2)CCC(C)CC1
InChIInChI=1S/C17H27N3O3/c1-11(2)9-13-10-14(20-19-13)15(21)18-17(16(22)23-4)7-5-12(3)6-8-17/h10-12H,5-9H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyUCTSQUKKRISJQT-UHFFFAOYSA-N
XLogP2.46
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-1-[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-methyl-1-[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate (CID 55981570) is methyl 4-methyl-1-[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-methyl-1-[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-methyl-1-[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)c2cc(CC(C)C)[nH]n2)CCC(C)CC1.
What is the InChIKey of methyl 4-methyl-1-[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is UCTSQUKKRISJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-11(2)9-13-10-14(20-19-13)15(21)18-17(16(22)23-4)7-5-12(3)6-8-17/h10-12H,5-9H2,1-4H3,(H,18,21)(H,19,20).
What are the key properties of methyl 4-methyl-1-[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate?
methyl 4-methyl-1-[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-1-[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 55981570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).