[1-(3-chloro-2-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-methylcarbamic acid

C17H14ClFN4O2S — CID 68920101

IUPAC[1-(3-chloro-2-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(Sc2cccnc2)n(-c2cccc(Cl)c2F)n1)C(=O)O
InChIInChI=1S/C17H14ClFN4O2S/c1-22(17(24)25)10-11-8-15(26-12-4-3-7-20-9-12)23(21-11)14-6-2-5-13(18)16(14)19/h2-9H,10H2,1H3,(H,24,25)
InChIKeyAZJZYKLMFOFPJC-UHFFFAOYSA-N
MW392.84 g/mol
LogP4.32
Rot. Bonds5

About [1-(3-chloro-2-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-methylcarbamic acid

[1-(3-chloro-2-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-methylcarbamic acid (PubChem CID 68920101) has the molecular formula C17H14ClFN4O2S and a molecular weight of 392.84 g/mol. Its IUPAC name is [1-(3-chloro-2-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[1-(3-chloro-2-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-methylcarbamic acid
PubChem CID68920101
Molecular FormulaC17H14ClFN4O2S
Molecular Weight392.84 g/mol
Exact Mass392.05
IUPAC Name[1-(3-chloro-2-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(Sc2cccnc2)n(-c2cccc(Cl)c2F)n1)C(=O)O
InChIInChI=1S/C17H14ClFN4O2S/c1-22(17(24)25)10-11-8-15(26-12-4-3-7-20-9-12)23(21-11)14-6-2-5-13(18)16(14)19/h2-9H,10H2,1H3,(H,24,25)
InChIKeyAZJZYKLMFOFPJC-UHFFFAOYSA-N
XLogP4.32
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-difluorophenyl)-N-[1-methyl-5-pyridin-2-ylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]formamide
CID 53677295
2-[4-(4-Chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-5-methylpyrazine
CID 58302344
2,2-Dimethylpropyl-[[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl]carbamic acid
CID 66697788
[5-(4-Fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-methylcarbamic acid
CID 66697811
tert-butyl ({1-(3-chloro-2-fluorophenyl)-5-[(6-methylpyridin-3-yl)sulfonyl]-1H-pyrazol-3-yl}methyl)methylcarbamate
CID 68744907
[1-(3-Chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 68744908
1-[1-(3-chloro-2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
CID 68745279
Tert-butyl ({1-(2-chloro-5-fluorophenyl)-5-[(pyridin-3-yl)thio]-1h-pyrazol-3-yl}methyl)methylcarbamate
CID 68745631
[1-[1-(2-Chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 68745632
[1-(2-Chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 68745633
[1-(2,5-Difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 68746531
[1-(2,3-Difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 68747648

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-2-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-methylcarbamic acid?
The IUPAC name of [1-(3-chloro-2-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-methylcarbamic acid (CID 68920101) is [1-(3-chloro-2-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [1-(3-chloro-2-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-methylcarbamic acid?
The canonical SMILES for [1-(3-chloro-2-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-methylcarbamic acid is CN(Cc1cc(Sc2cccnc2)n(-c2cccc(Cl)c2F)n1)C(=O)O.
What is the InChIKey of [1-(3-chloro-2-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-methylcarbamic acid?
The InChIKey is AZJZYKLMFOFPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O2S/c1-22(17(24)25)10-11-8-15(26-12-4-3-7-20-9-12)23(21-11)14-6-2-5-13(18)16(14)19/h2-9H,10H2,1H3,(H,24,25).
What are the key properties of [1-(3-chloro-2-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-methylcarbamic acid?
[1-(3-chloro-2-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-methylcarbamic acid has a molecular weight of 392.84 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-2-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 68920101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).