N-[4-[2-chloro-3-(1-methylpyrazol-4-yl)phenyl]-2-methylsulfanylphenyl]formamide

C18H16ClN3OS — CID 146580772

IUPACN-[4-[2-chloro-3-(1-methylpyrazol-4-yl)phenyl]-2-methylsulfanylphenyl]formamide
SMILESCSc1cc(-c2cccc(-c3cnn(C)c3)c2Cl)ccc1NC=O
InChIInChI=1S/C18H16ClN3OS/c1-22-10-13(9-21-22)15-5-3-4-14(18(15)19)12-6-7-16(20-11-23)17(8-12)24-2/h3-11H,1-2H3,(H,20,23)
InChIKeyCKDYNJYFPBKBSY-UHFFFAOYSA-N
MW357.87 g/mol
LogP4.70
Rot. Bonds5

About N-[4-[2-chloro-3-(1-methylpyrazol-4-yl)phenyl]-2-methylsulfanylphenyl]formamide

N-[4-[2-chloro-3-(1-methylpyrazol-4-yl)phenyl]-2-methylsulfanylphenyl]formamide (PubChem CID 146580772) has the molecular formula C18H16ClN3OS and a molecular weight of 357.87 g/mol. Its IUPAC name is N-[4-[2-chloro-3-(1-methylpyrazol-4-yl)phenyl]-2-methylsulfanylphenyl]formamide.

Molecular Properties

Compound NameN-[4-[2-chloro-3-(1-methylpyrazol-4-yl)phenyl]-2-methylsulfanylphenyl]formamide
PubChem CID146580772
Molecular FormulaC18H16ClN3OS
Molecular Weight357.87 g/mol
Exact Mass357.07
IUPAC NameN-[4-[2-chloro-3-(1-methylpyrazol-4-yl)phenyl]-2-methylsulfanylphenyl]formamide
SMILESCSc1cc(-c2cccc(-c3cnn(C)c3)c2Cl)ccc1NC=O
InChIInChI=1S/C18H16ClN3OS/c1-22-10-13(9-21-22)15-5-3-4-14(18(15)19)12-6-7-16(20-11-23)17(8-12)24-2/h3-11H,1-2H3,(H,20,23)
InChIKeyCKDYNJYFPBKBSY-UHFFFAOYSA-N
XLogP4.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-(1-methylpyrazol-4-yl)-N-propan-2-ylaniline
CID 137457243
4-(2-fluoro-3-propan-2-ylphenyl)-1-methylpyrazole
CID 121383013
1-methyl-4-(4-phenylphenyl)pyrazole
CID 135064285
N-(4-hydroxy-2-methylsulfanylphenyl)-1-methylpyrazole-4-carboxamide
CID 91653086
[2-(1-methylpyrazol-4-yl)phenyl]phosphane
CID 166648081
1-methyl-4-naphthalen-1-ylpyrazole
CID 97034296
4-fluoro-3-(1-methylpyrazol-4-yl)-6-methylsulfanylquinoline
CID 118951932
4-chloro-6-(1-methylpyrazol-4-yl)-2-(6-methyl-2-pyridinyl)pyrimidine
CID 106715293
3-chloro-2-methyl-4-(1-methylpyrazol-4-yl)aniline
CID 171916562
2-chloro-4-(1-methylpyrazol-4-yl)quinoline
CID 171561069
2-fluoro-6-(1-methylpyrazol-4-yl)benzoic acid
CID 114560297
N-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N'-(2-methylsulfanylphenyl)oxamide
CID 154576774

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-chloro-3-(1-methylpyrazol-4-yl)phenyl]-2-methylsulfanylphenyl]formamide?
The IUPAC name of N-[4-[2-chloro-3-(1-methylpyrazol-4-yl)phenyl]-2-methylsulfanylphenyl]formamide (CID 146580772) is N-[4-[2-chloro-3-(1-methylpyrazol-4-yl)phenyl]-2-methylsulfanylphenyl]formamide.
What is the SMILES notation for N-[4-[2-chloro-3-(1-methylpyrazol-4-yl)phenyl]-2-methylsulfanylphenyl]formamide?
The canonical SMILES for N-[4-[2-chloro-3-(1-methylpyrazol-4-yl)phenyl]-2-methylsulfanylphenyl]formamide is CSc1cc(-c2cccc(-c3cnn(C)c3)c2Cl)ccc1NC=O.
What is the InChIKey of N-[4-[2-chloro-3-(1-methylpyrazol-4-yl)phenyl]-2-methylsulfanylphenyl]formamide?
The InChIKey is CKDYNJYFPBKBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3OS/c1-22-10-13(9-21-22)15-5-3-4-14(18(15)19)12-6-7-16(20-11-23)17(8-12)24-2/h3-11H,1-2H3,(H,20,23).
What are the key properties of N-[4-[2-chloro-3-(1-methylpyrazol-4-yl)phenyl]-2-methylsulfanylphenyl]formamide?
N-[4-[2-chloro-3-(1-methylpyrazol-4-yl)phenyl]-2-methylsulfanylphenyl]formamide has a molecular weight of 357.87 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-chloro-3-(1-methylpyrazol-4-yl)phenyl]-2-methylsulfanylphenyl]formamide is sourced from PubChem (CID 146580772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).