(3-chlorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate

C17H20ClF2N3O2 — CID 66928458

IUPAC(3-chlorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
SMILESCC(F)(F)CCCCn1cc(NC(=O)OCc2cccc(Cl)c2)cn1
InChIInChI=1S/C17H20ClF2N3O2/c1-17(19,20)7-2-3-8-23-11-15(10-21-23)22-16(24)25-12-13-5-4-6-14(18)9-13/h4-6,9-11H,2-3,7-8,12H2,1H3,(H,22,24)
InChIKeyGEGCWPCKFUISJZ-UHFFFAOYSA-N
MW371.82 g/mol
LogP5.11
Rot. Bonds8

About (3-chlorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate

(3-chlorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate (PubChem CID 66928458) has the molecular formula C17H20ClF2N3O2 and a molecular weight of 371.82 g/mol. Its IUPAC name is (3-chlorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
PubChem CID66928458
Molecular FormulaC17H20ClF2N3O2
Molecular Weight371.82 g/mol
Exact Mass371.12
IUPAC Name(3-chlorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
SMILESCC(F)(F)CCCCn1cc(NC(=O)OCc2cccc(Cl)c2)cn1
InChIInChI=1S/C17H20ClF2N3O2/c1-17(19,20)7-2-3-8-23-11-15(10-21-23)22-16(24)25-12-13-5-4-6-14(18)9-13/h4-6,9-11H,2-3,7-8,12H2,1H3,(H,22,24)
InChIKeyGEGCWPCKFUISJZ-UHFFFAOYSA-N
XLogP5.11
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.82
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate?
The IUPAC name of (3-chlorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate (CID 66928458) is (3-chlorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for (3-chlorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate?
The canonical SMILES for (3-chlorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate is CC(F)(F)CCCCn1cc(NC(=O)OCc2cccc(Cl)c2)cn1.
What is the InChIKey of (3-chlorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate?
The InChIKey is GEGCWPCKFUISJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF2N3O2/c1-17(19,20)7-2-3-8-23-11-15(10-21-23)22-16(24)25-12-13-5-4-6-14(18)9-13/h4-6,9-11H,2-3,7-8,12H2,1H3,(H,22,24).
What are the key properties of (3-chlorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate?
(3-chlorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate has a molecular weight of 371.82 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 66928458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).