tert-butyl N-[4-[1-(difluoromethyl)pyrazol-3-yl]cyclohex-3-en-1-yl]carbamate

C15H21F2N3O2 — CID 146435258

IUPACtert-butyl N-[4-[1-(difluoromethyl)pyrazol-3-yl]cyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC=C(c2ccn(C(F)F)n2)CC1
InChIInChI=1S/C15H21F2N3O2/c1-15(2,3)22-14(21)18-11-6-4-10(5-7-11)12-8-9-20(19-12)13(16)17/h4,8-9,11,13H,5-7H2,1-3H3,(H,18,21)
InChIKeyKDHPZDBGLHCUTI-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.74
Rot. Bonds3

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

tert-butyl N-[4-[1-(difluoromethyl)pyrazol-3-yl]cyclohex-3-en-1-yl]carbamate (PubChem CID 146435258) has the molecular formula C15H21F2N3O2 and a molecular weight of 313.35 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(difluoromethyl)pyrazol-3-yl]cyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(difluoromethyl)pyrazol-3-yl]cyclohex-3-en-1-yl]carbamate
PubChem CID146435258
Molecular FormulaC15H21F2N3O2
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Nametert-butyl N-[4-[1-(difluoromethyl)pyrazol-3-yl]cyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC=C(c2ccn(C(F)F)n2)CC1
InChIInChI=1S/C15H21F2N3O2/c1-15(2,3)22-14(21)18-11-6-4-10(5-7-11)12-8-9-20(19-12)13(16)17/h4,8-9,11,13H,5-7H2,1-3H3,(H,18,21)
InChIKeyKDHPZDBGLHCUTI-UHFFFAOYSA-N
XLogP3.74
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(difluoromethyl)pyrazol-3-yl]cyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-(difluoromethyl)pyrazol-3-yl]cyclohex-3-en-1-yl]carbamate (CID 146435258) is tert-butyl N-[4-[1-(difluoromethyl)pyrazol-3-yl]cyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(difluoromethyl)pyrazol-3-yl]cyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-(difluoromethyl)pyrazol-3-yl]cyclohex-3-en-1-yl]carbamate is CC(C)(C)OC(=O)NC1CC=C(c2ccn(C(F)F)n2)CC1.
What is the InChIKey of tert-butyl N-[4-[1-(difluoromethyl)pyrazol-3-yl]cyclohex-3-en-1-yl]carbamate?
The InChIKey is KDHPZDBGLHCUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O2/c1-15(2,3)22-14(21)18-11-6-4-10(5-7-11)12-8-9-20(19-12)13(16)17/h4,8-9,11,13H,5-7H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[4-[1-(difluoromethyl)pyrazol-3-yl]cyclohex-3-en-1-yl]carbamate?
tert-butyl N-[4-[1-(difluoromethyl)pyrazol-3-yl]cyclohex-3-en-1-yl]carbamate has a molecular weight of 313.35 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-(difluoromethyl)pyrazol-3-yl]cyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 146435258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).