2-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methylsulfanylbenzamide

C18H14Cl2FN3OS — CID 19285625

IUPAC2-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)Nc2ccn(Cc3c(F)cccc3Cl)n2)c1
InChIInChI=1S/C18H14Cl2FN3OS/c1-26-11-5-6-15(20)12(9-11)18(25)22-17-7-8-24(23-17)10-13-14(19)3-2-4-16(13)21/h2-9H,10H2,1H3,(H,22,23,25)
InChIKeyWCAJDKPYZALDQJ-UHFFFAOYSA-N
MW410.30 g/mol
LogP5.35
Rot. Bonds5

About 2-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methylsulfanylbenzamide

2-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methylsulfanylbenzamide (PubChem CID 19285625) has the molecular formula C18H14Cl2FN3OS and a molecular weight of 410.30 g/mol. Its IUPAC name is 2-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methylsulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methylsulfanylbenzamide
PubChem CID19285625
Molecular FormulaC18H14Cl2FN3OS
Molecular Weight410.30 g/mol
Exact Mass409.02
IUPAC Name2-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)Nc2ccn(Cc3c(F)cccc3Cl)n2)c1
InChIInChI=1S/C18H14Cl2FN3OS/c1-26-11-5-6-15(20)12(9-11)18(25)22-17-7-8-24(23-17)10-13-14(19)3-2-4-16(13)21/h2-9H,10H2,1H3,(H,22,23,25)
InChIKeyWCAJDKPYZALDQJ-UHFFFAOYSA-N
XLogP5.35
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.30
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 1247534
2-chloro-5-methylsulfanyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzamide
CID 19394839
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-iodobenzamide
CID 19285590
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,4-dimethoxybenzamide
CID 19285749
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,6-dimethoxybenzamide
CID 19285747
4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475845
1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395194
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide
CID 19285757
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-ethoxybenzamide
CID 1246315
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 19525787
2-chloro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286709
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401629

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methylsulfanylbenzamide?
The IUPAC name of 2-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methylsulfanylbenzamide (CID 19285625) is 2-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methylsulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methylsulfanylbenzamide?
The canonical SMILES for 2-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methylsulfanylbenzamide is CSc1ccc(Cl)c(C(=O)Nc2ccn(Cc3c(F)cccc3Cl)n2)c1.
What is the InChIKey of 2-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methylsulfanylbenzamide?
The InChIKey is WCAJDKPYZALDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2FN3OS/c1-26-11-5-6-15(20)12(9-11)18(25)22-17-7-8-24(23-17)10-13-14(19)3-2-4-16(13)21/h2-9H,10H2,1H3,(H,22,23,25).
What are the key properties of 2-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methylsulfanylbenzamide?
2-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methylsulfanylbenzamide has a molecular weight of 410.30 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methylsulfanylbenzamide is sourced from PubChem (CID 19285625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).