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

C17H20ClN3O3 — CID 66929105

IUPAC(2-chlorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
SMILESCC(=O)CCCCn1cc(NC(=O)OCc2ccccc2Cl)cn1
InChIInChI=1S/C17H20ClN3O3/c1-13(22)6-4-5-9-21-11-15(10-19-21)20-17(23)24-12-14-7-2-3-8-16(14)18/h2-3,7-8,10-11H,4-6,9,12H2,1H3,(H,20,23)
InChIKeyAVUSLAQOXNWAQZ-UHFFFAOYSA-N
MW349.82 g/mol
LogP4.04
Rot. Bonds8

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

(2-chlorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate (PubChem CID 66929105) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
PubChem CID66929105
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name(2-chlorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
SMILESCC(=O)CCCCn1cc(NC(=O)OCc2ccccc2Cl)cn1
InChIInChI=1S/C17H20ClN3O3/c1-13(22)6-4-5-9-21-11-15(10-19-21)20-17(23)24-12-14-7-2-3-8-16(14)18/h2-3,7-8,10-11H,4-6,9,12H2,1H3,(H,20,23)
InChIKeyAVUSLAQOXNWAQZ-UHFFFAOYSA-N
XLogP4.04
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 54.04
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-chloro-4-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
CID 66929108
(4-bromophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
CID 66928302
(2-chlorophenyl)methyl N-[1-[(2-acetyl-1,3-thiazol-5-yl)methyl]pyrazol-4-yl]carbamate
CID 66928938
3-(2-chlorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide
CID 66928257
CID 66928977
CID 66928977
(E)-3-(2-chloro-6-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide
CID 66929528
1-[3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483009
naphthalen-1-ylmethyl N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-4-yl]carbamate
CID 42645812
(2,5-dimethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
CID 66928994
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-methylbenzamide
CID 19397814
methyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344672
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 19474860

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
The IUPAC name of (2-chlorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate (CID 66929105) is (2-chlorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for (2-chlorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
The canonical SMILES for (2-chlorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate is CC(=O)CCCCn1cc(NC(=O)OCc2ccccc2Cl)cn1.
What is the InChIKey of (2-chlorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
The InChIKey is AVUSLAQOXNWAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-13(22)6-4-5-9-21-11-15(10-19-21)20-17(23)24-12-14-7-2-3-8-16(14)18/h2-3,7-8,10-11H,4-6,9,12H2,1H3,(H,20,23).
What are the key properties of (2-chlorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
(2-chlorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate has a molecular weight of 349.82 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 66929105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).