[1-cyclohexyl-3-methyl-4-(sulfonylmethyl)pyrazol-5-yl] N-ethylcarbamate

C14H21N3O4S — CID 88628125

IUPAC[1-cyclohexyl-3-methyl-4-(sulfonylmethyl)pyrazol-5-yl] N-ethylcarbamate
SMILESCCNC(=O)Oc1c(C=S(=O)=O)c(C)nn1C1CCCCC1
InChIInChI=1S/C14H21N3O4S/c1-3-15-14(18)21-13-12(9-22(19)20)10(2)16-17(13)11-7-5-4-6-8-11/h9,11H,3-8H2,1-2H3,(H,15,18)
InChIKeyRQGYUINUNQKUFX-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.83
Rot. Bonds4

About [1-cyclohexyl-3-methyl-4-(sulfonylmethyl)pyrazol-5-yl] N-ethylcarbamate

[1-cyclohexyl-3-methyl-4-(sulfonylmethyl)pyrazol-5-yl] N-ethylcarbamate (PubChem CID 88628125) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is [1-cyclohexyl-3-methyl-4-(sulfonylmethyl)pyrazol-5-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[1-cyclohexyl-3-methyl-4-(sulfonylmethyl)pyrazol-5-yl] N-ethylcarbamate
PubChem CID88628125
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name[1-cyclohexyl-3-methyl-4-(sulfonylmethyl)pyrazol-5-yl] N-ethylcarbamate
SMILESCCNC(=O)Oc1c(C=S(=O)=O)c(C)nn1C1CCCCC1
InChIInChI=1S/C14H21N3O4S/c1-3-15-14(18)21-13-12(9-22(19)20)10(2)16-17(13)11-7-5-4-6-8-11/h9,11H,3-8H2,1-2H3,(H,15,18)
InChIKeyRQGYUINUNQKUFX-UHFFFAOYSA-N
XLogP1.83
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-cyclohexyl-3-methyl-4-(sulfonylmethyl)pyrazol-5-yl] N-ethylcarbamate?
The IUPAC name of [1-cyclohexyl-3-methyl-4-(sulfonylmethyl)pyrazol-5-yl] N-ethylcarbamate (CID 88628125) is [1-cyclohexyl-3-methyl-4-(sulfonylmethyl)pyrazol-5-yl] N-ethylcarbamate.
What is the SMILES notation for [1-cyclohexyl-3-methyl-4-(sulfonylmethyl)pyrazol-5-yl] N-ethylcarbamate?
The canonical SMILES for [1-cyclohexyl-3-methyl-4-(sulfonylmethyl)pyrazol-5-yl] N-ethylcarbamate is CCNC(=O)Oc1c(C=S(=O)=O)c(C)nn1C1CCCCC1.
What is the InChIKey of [1-cyclohexyl-3-methyl-4-(sulfonylmethyl)pyrazol-5-yl] N-ethylcarbamate?
The InChIKey is RQGYUINUNQKUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-3-15-14(18)21-13-12(9-22(19)20)10(2)16-17(13)11-7-5-4-6-8-11/h9,11H,3-8H2,1-2H3,(H,15,18).
What are the key properties of [1-cyclohexyl-3-methyl-4-(sulfonylmethyl)pyrazol-5-yl] N-ethylcarbamate?
[1-cyclohexyl-3-methyl-4-(sulfonylmethyl)pyrazol-5-yl] N-ethylcarbamate has a molecular weight of 327.41 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclohexyl-3-methyl-4-(sulfonylmethyl)pyrazol-5-yl] N-ethylcarbamate is sourced from PubChem (CID 88628125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).