methyl 3-(3,5-dimethylpyrazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate

C16H27N3O2 — CID 79634142

IUPACmethyl 3-(3,5-dimethylpyrazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(C)C)CCCC(n2nc(C)cc2C)C1
InChIInChI=1S/C16H27N3O2/c1-11(2)17-16(15(20)21-5)8-6-7-14(10-16)19-13(4)9-12(3)18-19/h9,11,14,17H,6-8,10H2,1-5H3
InChIKeyWTEUCPMPSFOXAO-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.52
Rot. Bonds4

About methyl 3-(3,5-dimethylpyrazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate

methyl 3-(3,5-dimethylpyrazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate (PubChem CID 79634142) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is methyl 3-(3,5-dimethylpyrazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3,5-dimethylpyrazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
PubChem CID79634142
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Namemethyl 3-(3,5-dimethylpyrazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(C)C)CCCC(n2nc(C)cc2C)C1
InChIInChI=1S/C16H27N3O2/c1-11(2)17-16(15(20)21-5)8-6-7-14(10-16)19-13(4)9-12(3)18-19/h9,11,14,17H,6-8,10H2,1-5H3
InChIKeyWTEUCPMPSFOXAO-UHFFFAOYSA-N
XLogP2.52
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-dimethylpyrazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-(3,5-dimethylpyrazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate (CID 79634142) is methyl 3-(3,5-dimethylpyrazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-(3,5-dimethylpyrazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-(3,5-dimethylpyrazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate is COC(=O)C1(NC(C)C)CCCC(n2nc(C)cc2C)C1.
What is the InChIKey of methyl 3-(3,5-dimethylpyrazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
The InChIKey is WTEUCPMPSFOXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-11(2)17-16(15(20)21-5)8-6-7-14(10-16)19-13(4)9-12(3)18-19/h9,11,14,17H,6-8,10H2,1-5H3.
What are the key properties of methyl 3-(3,5-dimethylpyrazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
methyl 3-(3,5-dimethylpyrazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-dimethylpyrazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 79634142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).