tert-butyl N-[3-(4-iodopyrazol-1-yl)cyclohexyl]carbamate

C14H22IN3O2 — CID 118227254

IUPACtert-butyl N-[3-(4-iodopyrazol-1-yl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(n2cc(I)cn2)C1
InChIInChI=1S/C14H22IN3O2/c1-14(2,3)20-13(19)17-11-5-4-6-12(7-11)18-9-10(15)8-16-18/h8-9,11-12H,4-7H2,1-3H3,(H,17,19)
InChIKeyFWYNEPLGHOKBKI-UHFFFAOYSA-N
MW391.25 g/mol
LogP3.50
Rot. Bonds2

About tert-butyl N-[3-(4-iodopyrazol-1-yl)cyclohexyl]carbamate

tert-butyl N-[3-(4-iodopyrazol-1-yl)cyclohexyl]carbamate (PubChem CID 118227254) has the molecular formula C14H22IN3O2 and a molecular weight of 391.25 g/mol. Its IUPAC name is tert-butyl N-[3-(4-iodopyrazol-1-yl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-iodopyrazol-1-yl)cyclohexyl]carbamate
PubChem CID118227254
Molecular FormulaC14H22IN3O2
Molecular Weight391.25 g/mol
Exact Mass391.08
IUPAC Nametert-butyl N-[3-(4-iodopyrazol-1-yl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(n2cc(I)cn2)C1
InChIInChI=1S/C14H22IN3O2/c1-14(2,3)20-13(19)17-11-5-4-6-12(7-11)18-9-10(15)8-16-18/h8-9,11-12H,4-7H2,1-3H3,(H,17,19)
InChIKeyFWYNEPLGHOKBKI-UHFFFAOYSA-N
XLogP3.50
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[4-(4-aminopyrazol-1-yl)cyclohexyl]carbamate;ethane
CID 144695482
tert-butyl N-[(1S,3S)-3-[(5-iodopyrimidin-2-yl)amino]cyclopentyl]carbamate
CID 171767267
tert-butyl N-[(1R,3S)-3-(3-pyridin-2-yl-1,2,4-triazol-1-yl)cyclohexyl]carbamate
CID 175891412
tert-butyl 5-(4-iodopyrazol-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77248319
tert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate
CID 171390444
tert-butyl N-[3-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]cyclohexyl]carbamate
CID 126677326
tert-butyl N-[(1S,3R)-3-(pyrimidin-2-ylamino)cyclohexyl]carbamate
CID 99620412
tert-butyl N-[(1S,3S)-3-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]carbamate
CID 99630915
tert-butyl N-[(3R,5S)-5-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]oxocan-3-yl]carbamate
CID 174369948
tert-butyl N-[(1R,3S)-3-(4-nitroindazol-1-yl)cyclohexyl]carbamate
CID 168826973
tert-butyl N-[3-(cyclobutylamino)cyclopentyl]carbamate
CID 79461260

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-iodopyrazol-1-yl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-iodopyrazol-1-yl)cyclohexyl]carbamate (CID 118227254) is tert-butyl N-[3-(4-iodopyrazol-1-yl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-iodopyrazol-1-yl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-iodopyrazol-1-yl)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCCC(n2cc(I)cn2)C1.
What is the InChIKey of tert-butyl N-[3-(4-iodopyrazol-1-yl)cyclohexyl]carbamate?
The InChIKey is FWYNEPLGHOKBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22IN3O2/c1-14(2,3)20-13(19)17-11-5-4-6-12(7-11)18-9-10(15)8-16-18/h8-9,11-12H,4-7H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[3-(4-iodopyrazol-1-yl)cyclohexyl]carbamate?
tert-butyl N-[3-(4-iodopyrazol-1-yl)cyclohexyl]carbamate has a molecular weight of 391.25 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-iodopyrazol-1-yl)cyclohexyl]carbamate is sourced from PubChem (CID 118227254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).