2-pyrazol-1-ylethyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate

C18H29N3O4 — CID 75364550

IUPAC2-pyrazol-1-ylethyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
SMILESCC1CCC(NC(=O)OC(C)(C)C)(C(=O)OCCn2cccn2)CC1
InChIInChI=1S/C18H29N3O4/c1-14-6-8-18(9-7-14,20-16(23)25-17(2,3)4)15(22)24-13-12-21-11-5-10-19-21/h5,10-11,14H,6-9,12-13H2,1-4H3,(H,20,23)
InChIKeyJMXYJNHQYUNXTM-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.90
Rot. Bonds5

About 2-pyrazol-1-ylethyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate

2-pyrazol-1-ylethyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate (PubChem CID 75364550) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-pyrazol-1-ylethyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-pyrazol-1-ylethyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
PubChem CID75364550
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name2-pyrazol-1-ylethyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
SMILESCC1CCC(NC(=O)OC(C)(C)C)(C(=O)OCCn2cccn2)CC1
InChIInChI=1S/C18H29N3O4/c1-14-6-8-18(9-7-14,20-16(23)25-17(2,3)4)15(22)24-13-12-21-11-5-10-19-21/h5,10-11,14H,6-9,12-13H2,1-4H3,(H,20,23)
InChIKeyJMXYJNHQYUNXTM-UHFFFAOYSA-N
XLogP2.90
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-pyrazol-1-ylethyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 1-(2-pyrazol-1-ylethylamino)cyclohexane-1-carboxylate
CID 71873670
Methyl 4-ethyl-1-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate
CID 72102570
Diethyl 2-acetamido-2-(4-pyrazol-1-ylbutyl)propanedioate
CID 57021196
Ethyl 1-pyrazol-1-ylcyclohexane-1-carboxylate
CID 140728967
Methyl 1-pyrazol-1-ylcyclohexane-1-carboxylate
CID 176004359
4-Methyl-1-(3-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylic acid
CID 43163100
4-Methyl-1-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylic acid
CID 43341370
4-Methyl-1-[(2-pyrazol-1-ylacetyl)amino]cyclohexane-1-carboxylic acid
CID 43341373
4-Ethyl-1-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylic acid
CID 43341497
4-Ethyl-1-(3-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylic acid
CID 43341499
4-Ethyl-1-[(2-pyrazol-1-ylacetyl)amino]cyclohexane-1-carboxylic acid
CID 43341500
Methyl 1-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate
CID 47156509

Frequently Asked Questions

What is the IUPAC name of 2-pyrazol-1-ylethyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The IUPAC name of 2-pyrazol-1-ylethyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate (CID 75364550) is 2-pyrazol-1-ylethyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for 2-pyrazol-1-ylethyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The canonical SMILES for 2-pyrazol-1-ylethyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate is CC1CCC(NC(=O)OC(C)(C)C)(C(=O)OCCn2cccn2)CC1.
What is the InChIKey of 2-pyrazol-1-ylethyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The InChIKey is JMXYJNHQYUNXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-14-6-8-18(9-7-14,20-16(23)25-17(2,3)4)15(22)24-13-12-21-11-5-10-19-21/h5,10-11,14H,6-9,12-13H2,1-4H3,(H,20,23).
What are the key properties of 2-pyrazol-1-ylethyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
2-pyrazol-1-ylethyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrazol-1-ylethyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 75364550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).