(2-chloro-4-fluorophenyl)methyl N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]carbamate

C18H15ClFN3O4 — CID 42647025

IUPAC(2-chloro-4-fluorophenyl)methyl N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]carbamate
SMILESCC(=O)c1ccc(Cn2ccc(NC(=O)OCc3ccc(F)cc3Cl)n2)o1
InChIInChI=1S/C18H15ClFN3O4/c1-11(24)16-5-4-14(27-16)9-23-7-6-17(22-23)21-18(25)26-10-12-2-3-13(20)8-15(12)19/h2-8H,9-10H2,1H3,(H,21,22,25)
InChIKeyKTRVGWKEVNMBHE-UHFFFAOYSA-N
MW391.79 g/mol
LogP4.27
Rot. Bonds6

About (2-chloro-4-fluorophenyl)methyl N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]carbamate

(2-chloro-4-fluorophenyl)methyl N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]carbamate (PubChem CID 42647025) has the molecular formula C18H15ClFN3O4 and a molecular weight of 391.79 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)methyl N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]carbamate.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)methyl N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]carbamate
PubChem CID42647025
Molecular FormulaC18H15ClFN3O4
Molecular Weight391.79 g/mol
Exact Mass391.07
IUPAC Name(2-chloro-4-fluorophenyl)methyl N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]carbamate
SMILESCC(=O)c1ccc(Cn2ccc(NC(=O)OCc3ccc(F)cc3Cl)n2)o1
InChIInChI=1S/C18H15ClFN3O4/c1-11(24)16-5-4-14(27-16)9-23-7-6-17(22-23)21-18(25)26-10-12-2-3-13(20)8-15(12)19/h2-8H,9-10H2,1H3,(H,21,22,25)
InChIKeyKTRVGWKEVNMBHE-UHFFFAOYSA-N
XLogP4.27
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.79
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)methyl N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]carbamate?
The IUPAC name of (2-chloro-4-fluorophenyl)methyl N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]carbamate (CID 42647025) is (2-chloro-4-fluorophenyl)methyl N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]carbamate.
What is the SMILES notation for (2-chloro-4-fluorophenyl)methyl N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]carbamate?
The canonical SMILES for (2-chloro-4-fluorophenyl)methyl N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]carbamate is CC(=O)c1ccc(Cn2ccc(NC(=O)OCc3ccc(F)cc3Cl)n2)o1.
What is the InChIKey of (2-chloro-4-fluorophenyl)methyl N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]carbamate?
The InChIKey is KTRVGWKEVNMBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O4/c1-11(24)16-5-4-14(27-16)9-23-7-6-17(22-23)21-18(25)26-10-12-2-3-13(20)8-15(12)19/h2-8H,9-10H2,1H3,(H,21,22,25).
What are the key properties of (2-chloro-4-fluorophenyl)methyl N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]carbamate?
(2-chloro-4-fluorophenyl)methyl N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]carbamate has a molecular weight of 391.79 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)methyl N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]carbamate is sourced from PubChem (CID 42647025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).