tert-butyl N-[3-(difluoromethyl)-1-[4-[(E)-6-isocyanohex-1-enyl]cyclohexyl]pyrazol-4-yl]carbamate

C22H32F2N4O2 — CID 162470783

IUPACtert-butyl N-[3-(difluoromethyl)-1-[4-[(E)-6-isocyanohex-1-enyl]cyclohexyl]pyrazol-4-yl]carbamate
SMILES[C-]#[N+]CCCC/C=C/C1CCC(n2cc(NC(=O)OC(C)(C)C)c(C(F)F)n2)CC1
InChIInChI=1S/C22H32F2N4O2/c1-22(2,3)30-21(29)26-18-15-28(27-19(18)20(23)24)17-12-10-16(11-13-17)9-7-5-6-8-14-25-4/h7,9,15-17,20H,5-6,8,10-14H2,1-3H3,(H,26,29)/b9-7+
InChIKeyNSBXXHXDUPURML-VQHVLOKHSA-N
MW422.52 g/mol
LogP6.54
Rot. Bonds8

About tert-butyl N-[3-(difluoromethyl)-1-[4-[(E)-6-isocyanohex-1-enyl]cyclohexyl]pyrazol-4-yl]carbamate

tert-butyl N-[3-(difluoromethyl)-1-[4-[(E)-6-isocyanohex-1-enyl]cyclohexyl]pyrazol-4-yl]carbamate (PubChem CID 162470783) has the molecular formula C22H32F2N4O2 and a molecular weight of 422.52 g/mol. Its IUPAC name is tert-butyl N-[3-(difluoromethyl)-1-[4-[(E)-6-isocyanohex-1-enyl]cyclohexyl]pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(difluoromethyl)-1-[4-[(E)-6-isocyanohex-1-enyl]cyclohexyl]pyrazol-4-yl]carbamate
PubChem CID162470783
Molecular FormulaC22H32F2N4O2
Molecular Weight422.52 g/mol
Exact Mass422.25
IUPAC Nametert-butyl N-[3-(difluoromethyl)-1-[4-[(E)-6-isocyanohex-1-enyl]cyclohexyl]pyrazol-4-yl]carbamate
SMILES[C-]#[N+]CCCC/C=C/C1CCC(n2cc(NC(=O)OC(C)(C)C)c(C(F)F)n2)CC1
InChIInChI=1S/C22H32F2N4O2/c1-22(2,3)30-21(29)26-18-15-28(27-19(18)20(23)24)17-12-10-16(11-13-17)9-7-5-6-8-14-25-4/h7,9,15-17,20H,5-6,8,10-14H2,1-3H3,(H,26,29)/b9-7+
InChIKeyNSBXXHXDUPURML-VQHVLOKHSA-N
XLogP6.54
TPSA60.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(difluoromethyl)-1-[4-[(E)-6-isocyanohex-1-enyl]cyclohexyl]pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(difluoromethyl)-1-[4-[(E)-6-isocyanohex-1-enyl]cyclohexyl]pyrazol-4-yl]carbamate (CID 162470783) is tert-butyl N-[3-(difluoromethyl)-1-[4-[(E)-6-isocyanohex-1-enyl]cyclohexyl]pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(difluoromethyl)-1-[4-[(E)-6-isocyanohex-1-enyl]cyclohexyl]pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(difluoromethyl)-1-[4-[(E)-6-isocyanohex-1-enyl]cyclohexyl]pyrazol-4-yl]carbamate is [C-]#[N+]CCCC/C=C/C1CCC(n2cc(NC(=O)OC(C)(C)C)c(C(F)F)n2)CC1.
What is the InChIKey of tert-butyl N-[3-(difluoromethyl)-1-[4-[(E)-6-isocyanohex-1-enyl]cyclohexyl]pyrazol-4-yl]carbamate?
The InChIKey is NSBXXHXDUPURML-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H32F2N4O2/c1-22(2,3)30-21(29)26-18-15-28(27-19(18)20(23)24)17-12-10-16(11-13-17)9-7-5-6-8-14-25-4/h7,9,15-17,20H,5-6,8,10-14H2,1-3H3,(H,26,29)/b9-7+.
What are the key properties of tert-butyl N-[3-(difluoromethyl)-1-[4-[(E)-6-isocyanohex-1-enyl]cyclohexyl]pyrazol-4-yl]carbamate?
tert-butyl N-[3-(difluoromethyl)-1-[4-[(E)-6-isocyanohex-1-enyl]cyclohexyl]pyrazol-4-yl]carbamate has a molecular weight of 422.52 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(difluoromethyl)-1-[4-[(E)-6-isocyanohex-1-enyl]cyclohexyl]pyrazol-4-yl]carbamate is sourced from PubChem (CID 162470783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).