N-[(2-chlorophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(fluoromethyl)-1H-pyrazole-3-carboxamide

C18H21ClFN3O3S — CID 118554137

IUPACN-[(2-chlorophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(fluoromethyl)-1H-pyrazole-3-carboxamide
SMILESO=C(c1cc(CF)[nH]n1)N(CCC1CCS(=O)(=O)C1)Cc1ccccc1Cl
InChIInChI=1S/C18H21ClFN3O3S/c19-16-4-2-1-3-14(16)11-23(7-5-13-6-8-27(25,26)12-13)18(24)17-9-15(10-20)21-22-17/h1-4,9,13H,5-8,10-12H2,(H,21,22)
InChIKeyZYIUTYVXMZINPW-UHFFFAOYSA-N
MW413.90 g/mol
LogP3.00
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(fluoromethyl)-1H-pyrazole-3-carboxamide

N-[(2-chlorophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(fluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 118554137) has the molecular formula C18H21ClFN3O3S and a molecular weight of 413.90 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(fluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(fluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID118554137
Molecular FormulaC18H21ClFN3O3S
Molecular Weight413.90 g/mol
Exact Mass413.10
IUPAC NameN-[(2-chlorophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(fluoromethyl)-1H-pyrazole-3-carboxamide
SMILESO=C(c1cc(CF)[nH]n1)N(CCC1CCS(=O)(=O)C1)Cc1ccccc1Cl
InChIInChI=1S/C18H21ClFN3O3S/c19-16-4-2-1-3-14(16)11-23(7-5-13-6-8-27(25,26)12-13)18(24)17-9-15(10-20)21-22-17/h1-4,9,13H,5-8,10-12H2,(H,21,22)
InChIKeyZYIUTYVXMZINPW-UHFFFAOYSA-N
XLogP3.00
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2-chlorophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(fluoromethyl)-1H-pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(fluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(fluoromethyl)-1H-pyrazole-3-carboxamide (CID 118554137) is N-[(2-chlorophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(fluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(fluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(fluoromethyl)-1H-pyrazole-3-carboxamide is O=C(c1cc(CF)[nH]n1)N(CCC1CCS(=O)(=O)C1)Cc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(fluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is ZYIUTYVXMZINPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O3S/c19-16-4-2-1-3-14(16)11-23(7-5-13-6-8-27(25,26)12-13)18(24)17-9-15(10-20)21-22-17/h1-4,9,13H,5-8,10-12H2,(H,21,22).
What are the key properties of N-[(2-chlorophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(fluoromethyl)-1H-pyrazole-3-carboxamide?
N-[(2-chlorophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(fluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 413.90 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(fluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 118554137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).