(2-chloro-6-fluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate

C18H21ClFN3O3 — CID 66928604

IUPAC(2-chloro-6-fluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
SMILESCC(=O)CCCCn1cc(NC(=O)OCc2c(F)ccc(C)c2Cl)cn1
InChIInChI=1S/C18H21ClFN3O3/c1-12-6-7-16(20)15(17(12)19)11-26-18(25)22-14-9-21-23(10-14)8-4-3-5-13(2)24/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,22,25)
InChIKeyQDQLWMFBVQRQBU-UHFFFAOYSA-N
MW381.84 g/mol
LogP4.49
Rot. Bonds8

About (2-chloro-6-fluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate

(2-chloro-6-fluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate (PubChem CID 66928604) has the molecular formula C18H21ClFN3O3 and a molecular weight of 381.84 g/mol. Its IUPAC name is (2-chloro-6-fluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Name(2-chloro-6-fluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
PubChem CID66928604
Molecular FormulaC18H21ClFN3O3
Molecular Weight381.84 g/mol
Exact Mass381.13
IUPAC Name(2-chloro-6-fluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
SMILESCC(=O)CCCCn1cc(NC(=O)OCc2c(F)ccc(C)c2Cl)cn1
InChIInChI=1S/C18H21ClFN3O3/c1-12-6-7-16(20)15(17(12)19)11-26-18(25)22-14-9-21-23(10-14)8-4-3-5-13(2)24/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,22,25)
InChIKeyQDQLWMFBVQRQBU-UHFFFAOYSA-N
XLogP4.49
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 54.49
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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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
The IUPAC name of (2-chloro-6-fluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate (CID 66928604) is (2-chloro-6-fluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for (2-chloro-6-fluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
The canonical SMILES for (2-chloro-6-fluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate is CC(=O)CCCCn1cc(NC(=O)OCc2c(F)ccc(C)c2Cl)cn1.
What is the InChIKey of (2-chloro-6-fluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
The InChIKey is QDQLWMFBVQRQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O3/c1-12-6-7-16(20)15(17(12)19)11-26-18(25)22-14-9-21-23(10-14)8-4-3-5-13(2)24/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,22,25).
What are the key properties of (2-chloro-6-fluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
(2-chloro-6-fluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate has a molecular weight of 381.84 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 66928604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).