(2-chloro-4-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate

C17H19ClFN3O3 — CID 66929108

IUPAC(2-chloro-4-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
SMILESCC(=O)CCCCn1cc(NC(=O)OCc2ccc(F)cc2Cl)cn1
InChIInChI=1S/C17H19ClFN3O3/c1-12(23)4-2-3-7-22-10-15(9-20-22)21-17(24)25-11-13-5-6-14(19)8-16(13)18/h5-6,8-10H,2-4,7,11H2,1H3,(H,21,24)
InChIKeyUSTKPHKMBSNZDP-UHFFFAOYSA-N
MW367.81 g/mol
LogP4.18
Rot. Bonds8

About (2-chloro-4-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate

(2-chloro-4-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate (PubChem CID 66929108) has the molecular formula C17H19ClFN3O3 and a molecular weight of 367.81 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
PubChem CID66929108
Molecular FormulaC17H19ClFN3O3
Molecular Weight367.81 g/mol
Exact Mass367.11
IUPAC Name(2-chloro-4-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
SMILESCC(=O)CCCCn1cc(NC(=O)OCc2ccc(F)cc2Cl)cn1
InChIInChI=1S/C17H19ClFN3O3/c1-12(23)4-2-3-7-22-10-15(9-20-22)21-17(24)25-11-13-5-6-14(19)8-16(13)18/h5-6,8-10H,2-4,7,11H2,1H3,(H,21,24)
InChIKeyUSTKPHKMBSNZDP-UHFFFAOYSA-N
XLogP4.18
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
CID 66929105
(4-bromophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
CID 66928302
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19336125
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-methoxyacetamide
CID 39853882
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-4-carboxamide
CID 19474621
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylbutanamide
CID 35592036
3-(2-chlorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide
CID 66928257
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylbenzamide
CID 19412652
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylacetamide
CID 19412651
ethyl 3-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-5-carboxylate
CID 19267124
(E)-3-(2-chloro-6-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide
CID 66929528
(2,5-dimethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
CID 66928994

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
The IUPAC name of (2-chloro-4-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate (CID 66929108) is (2-chloro-4-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for (2-chloro-4-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
The canonical SMILES for (2-chloro-4-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate is CC(=O)CCCCn1cc(NC(=O)OCc2ccc(F)cc2Cl)cn1.
What is the InChIKey of (2-chloro-4-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
The InChIKey is USTKPHKMBSNZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O3/c1-12(23)4-2-3-7-22-10-15(9-20-22)21-17(24)25-11-13-5-6-14(19)8-16(13)18/h5-6,8-10H,2-4,7,11H2,1H3,(H,21,24).
What are the key properties of (2-chloro-4-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
(2-chloro-4-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate has a molecular weight of 367.81 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 66929108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).