tert-butyl-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohex-3-en-1-yl]carbamic acid

C15H21F2N3O2 — CID 156514346

IUPACtert-butyl-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohex-3-en-1-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CC=C(c2cnn(C(F)F)c2)CC1
InChIInChI=1S/C15H21F2N3O2/c1-15(2,3)20(14(21)22)12-6-4-10(5-7-12)11-8-18-19(9-11)13(16)17/h4,8-9,12-13H,5-7H2,1-3H3,(H,21,22)
InChIKeyGZVURLVBZMYPGN-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.99
Rot. Bonds3

About tert-butyl-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohex-3-en-1-yl]carbamic acid

tert-butyl-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohex-3-en-1-yl]carbamic acid (PubChem CID 156514346) has the molecular formula C15H21F2N3O2 and a molecular weight of 313.35 g/mol. Its IUPAC name is tert-butyl-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohex-3-en-1-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohex-3-en-1-yl]carbamic acid
PubChem CID156514346
Molecular FormulaC15H21F2N3O2
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Nametert-butyl-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohex-3-en-1-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CC=C(c2cnn(C(F)F)c2)CC1
InChIInChI=1S/C15H21F2N3O2/c1-15(2,3)20(14(21)22)12-6-4-10(5-7-12)11-8-18-19(9-11)13(16)17/h4,8-9,12-13H,5-7H2,1-3H3,(H,21,22)
InChIKeyGZVURLVBZMYPGN-UHFFFAOYSA-N
XLogP3.99
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamic acid
CID 68551343
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CID 66962003
tert-butyl-[4-(dicyclopropylamino)cyclohexyl]carbamic acid
CID 67126555
4-(4-ethylcyclohexen-1-yl)-1-methylpyrazole
CID 172782788
4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylbenzoic acid
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2-[cyclohexyl-[1-(difluoromethyl)pyrazole-4-carbonyl]amino]acetic acid
CID 136556229
1-[(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone
CID 158442906
1-(difluoromethyl)-4-(4-methylphenyl)pyrazole
CID 121385898
tert-butyl-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]carbamic acid
CID 67243572
[6-amino-4-(trifluoromethyl)cyclohex-3-en-1-yl]-tert-butylcarbamic acid
CID 146472074
tert-butyl-[(1R,3S)-3-fluorocyclopentyl]carbamic acid
CID 166789898
1-(difluoromethyl)-4-(4-methylphenyl)pyrazole;ethane
CID 178061150

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohex-3-en-1-yl]carbamic acid?
The IUPAC name of tert-butyl-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohex-3-en-1-yl]carbamic acid (CID 156514346) is tert-butyl-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohex-3-en-1-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohex-3-en-1-yl]carbamic acid?
The canonical SMILES for tert-butyl-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohex-3-en-1-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1CC=C(c2cnn(C(F)F)c2)CC1.
What is the InChIKey of tert-butyl-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohex-3-en-1-yl]carbamic acid?
The InChIKey is GZVURLVBZMYPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O2/c1-15(2,3)20(14(21)22)12-6-4-10(5-7-12)11-8-18-19(9-11)13(16)17/h4,8-9,12-13H,5-7H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohex-3-en-1-yl]carbamic acid?
tert-butyl-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohex-3-en-1-yl]carbamic acid has a molecular weight of 313.35 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohex-3-en-1-yl]carbamic acid is sourced from PubChem (CID 156514346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).