2-chloro-N-[1-(methoxymethyl)pyrazol-4-yl]-5-methylsulfanylbenzamide

C13H14ClN3O2S — CID 19410939

IUPAC2-chloro-N-[1-(methoxymethyl)pyrazol-4-yl]-5-methylsulfanylbenzamide
SMILESCOCn1cc(NC(=O)c2cc(SC)ccc2Cl)cn1
InChIInChI=1S/C13H14ClN3O2S/c1-19-8-17-7-9(6-15-17)16-13(18)11-5-10(20-2)3-4-12(11)14/h3-7H,8H2,1-2H3,(H,16,18)
InChIKeyCNTGPNMTNBCJHO-UHFFFAOYSA-N
MW311.79 g/mol
LogP3.11
Rot. Bonds5

About 2-chloro-N-[1-(methoxymethyl)pyrazol-4-yl]-5-methylsulfanylbenzamide

2-chloro-N-[1-(methoxymethyl)pyrazol-4-yl]-5-methylsulfanylbenzamide (PubChem CID 19410939) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is 2-chloro-N-[1-(methoxymethyl)pyrazol-4-yl]-5-methylsulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(methoxymethyl)pyrazol-4-yl]-5-methylsulfanylbenzamide
PubChem CID19410939
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name2-chloro-N-[1-(methoxymethyl)pyrazol-4-yl]-5-methylsulfanylbenzamide
SMILESCOCn1cc(NC(=O)c2cc(SC)ccc2Cl)cn1
InChIInChI=1S/C13H14ClN3O2S/c1-19-8-17-7-9(6-15-17)16-13(18)11-5-10(20-2)3-4-12(11)14/h3-7H,8H2,1-2H3,(H,16,18)
InChIKeyCNTGPNMTNBCJHO-UHFFFAOYSA-N
XLogP3.11
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-methylsulfanylbenzamide
CID 19409907
2,3-dichloro-N-[1-(methoxymethyl)pyrazol-4-yl]benzamide
CID 19411065
2-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696680
4-chloro-N-[1-(methoxymethyl)pyrazol-4-yl]benzamide
CID 19411114
4-chloro-N-[1-(methoxymethyl)pyrazol-4-yl]-1-methylpyrazole-5-carboxamide
CID 19475994
2-iodo-N-[1-(methoxymethyl)pyrazol-4-yl]benzamide
CID 19410901
3-fluoro-N-[1-(methoxymethyl)pyrazol-4-yl]benzamide
CID 19410971
N-(1-benzylpyrazol-4-yl)-5-methylsulfanyl-2-nitrobenzamide
CID 55981986
2-chloro-5-methylsulfanyl-N-[1-(5-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide
CID 53167948
2-chloro-N-[1-(ethoxymethyl)pyrazol-4-yl]benzamide
CID 19340469
1-ethyl-N-[1-(methoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19262380
2-chloro-N-(1-ethyl-5-methylpyrazol-4-yl)-5-methylsulfanylbenzamide
CID 19394269

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(methoxymethyl)pyrazol-4-yl]-5-methylsulfanylbenzamide?
The IUPAC name of 2-chloro-N-[1-(methoxymethyl)pyrazol-4-yl]-5-methylsulfanylbenzamide (CID 19410939) is 2-chloro-N-[1-(methoxymethyl)pyrazol-4-yl]-5-methylsulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-[1-(methoxymethyl)pyrazol-4-yl]-5-methylsulfanylbenzamide?
The canonical SMILES for 2-chloro-N-[1-(methoxymethyl)pyrazol-4-yl]-5-methylsulfanylbenzamide is COCn1cc(NC(=O)c2cc(SC)ccc2Cl)cn1.
What is the InChIKey of 2-chloro-N-[1-(methoxymethyl)pyrazol-4-yl]-5-methylsulfanylbenzamide?
The InChIKey is CNTGPNMTNBCJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c1-19-8-17-7-9(6-15-17)16-13(18)11-5-10(20-2)3-4-12(11)14/h3-7H,8H2,1-2H3,(H,16,18).
What are the key properties of 2-chloro-N-[1-(methoxymethyl)pyrazol-4-yl]-5-methylsulfanylbenzamide?
2-chloro-N-[1-(methoxymethyl)pyrazol-4-yl]-5-methylsulfanylbenzamide has a molecular weight of 311.79 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(methoxymethyl)pyrazol-4-yl]-5-methylsulfanylbenzamide is sourced from PubChem (CID 19410939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).