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

C18H21F2N3O3S — CID 155456493

IUPACN-[(3,5-difluorophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(CCC2CCS(=O)(=O)C2)Cc2cc(F)cc(F)c2)n[nH]1
InChIInChI=1S/C18H21F2N3O3S/c1-12-6-17(22-21-12)18(24)23(4-2-13-3-5-27(25,26)11-13)10-14-7-15(19)9-16(20)8-14/h6-9,13H,2-5,10-11H2,1H3,(H,21,22)
InChIKeyAHQUGIOJCXPNTI-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.46
Rot. Bonds6

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

N-[(3,5-difluorophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 155456493) has the molecular formula C18H21F2N3O3S and a molecular weight of 397.45 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID155456493
Molecular FormulaC18H21F2N3O3S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC NameN-[(3,5-difluorophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(CCC2CCS(=O)(=O)C2)Cc2cc(F)cc(F)c2)n[nH]1
InChIInChI=1S/C18H21F2N3O3S/c1-12-6-17(22-21-12)18(24)23(4-2-13-3-5-27(25,26)11-13)10-14-7-15(19)9-16(20)8-14/h6-9,13H,2-5,10-11H2,1H3,(H,21,22)
InChIKeyAHQUGIOJCXPNTI-UHFFFAOYSA-N
XLogP2.46
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-methyl-N-(1,3-thiazol-5-ylmethyl)-1H-pyrazole-3-carboxamide
CID 118552811
N-(2-cyclohexylethyl)-N-[(2-fluorophenyl)methyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 118552874
N-[(2-fluoro-4-hydroxyphenyl)methyl]-5-methyl-N-[2-(oxolan-3-yl)ethyl]-1H-pyrazole-3-carboxamide
CID 155456517
N-(1,1-dioxothiolan-3-yl)-5-ethyl-N-methyl-1H-pyrazole-3-carboxamide
CID 146124038
N-[(3-fluorophenyl)methyl]-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrazole-3-carboxamide
CID 94364646
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-propyl-1H-pyrazole-3-carboxamide
CID 94006757
N-[(5-amino-2-chlorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxothian-4-yl)ethyl]-1H-pyrazole-3-carboxamide;N-[(2-chloro-3-methylphenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide;N-[(2-chlorophenyl)methyl]-5-methyl-N-[2-[4-(methylamino)cyclohexyl]ethyl]-1H-pyrazole-3-carboxamide;N-(2-cyclohexylethyl)-N-[(2-fluorophenyl)methyl]-5-methyl-1H-pyrazole-3-carboxamide;N-[(2-fluorophenyl)methyl]-5-methyl-N-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethyl]-1H-pyrazole-3-carboxamide;N-[(2-fluorophenyl)methyl]-5-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazole-3-carboxamide
CID 157440923
N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N,5-dimethyl-1H-pyrazole-3-carboxamide
CID 42528622
N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-4-methylbenzamide
CID 18817810
ethyl 2-[(5-methyl-1H-pyrazole-3-carbonyl)-propylamino]acetate
CID 62615904
5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid
CID 115092859
N-ethyl-N-(2-hydroxy-2-methylpropyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 111596679

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide (CID 155456493) is N-[(3,5-difluorophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)N(CCC2CCS(=O)(=O)C2)Cc2cc(F)cc(F)c2)n[nH]1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is AHQUGIOJCXPNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O3S/c1-12-6-17(22-21-12)18(24)23(4-2-13-3-5-27(25,26)11-13)10-14-7-15(19)9-16(20)8-14/h6-9,13H,2-5,10-11H2,1H3,(H,21,22).
What are the key properties of N-[(3,5-difluorophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(3,5-difluorophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 397.45 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 155456493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).