2-[(3-ethyl-1-methylpyrazol-4-yl)amino]-6-methylsulfanylbenzonitrile

C14H16N4S — CID 107463227

IUPAC2-[(3-ethyl-1-methylpyrazol-4-yl)amino]-6-methylsulfanylbenzonitrile
SMILESCCc1nn(C)cc1Nc1cccc(SC)c1C#N
InChIInChI=1S/C14H16N4S/c1-4-11-13(9-18(2)17-11)16-12-6-5-7-14(19-3)10(12)8-15/h5-7,9,16H,4H2,1-3H3
InChIKeyBEKSRMJWOJQXKQ-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.32
Rot. Bonds4

About 2-[(3-ethyl-1-methylpyrazol-4-yl)amino]-6-methylsulfanylbenzonitrile

2-[(3-ethyl-1-methylpyrazol-4-yl)amino]-6-methylsulfanylbenzonitrile (PubChem CID 107463227) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 2-[(3-ethyl-1-methylpyrazol-4-yl)amino]-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-[(3-ethyl-1-methylpyrazol-4-yl)amino]-6-methylsulfanylbenzonitrile
PubChem CID107463227
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name2-[(3-ethyl-1-methylpyrazol-4-yl)amino]-6-methylsulfanylbenzonitrile
SMILESCCc1nn(C)cc1Nc1cccc(SC)c1C#N
InChIInChI=1S/C14H16N4S/c1-4-11-13(9-18(2)17-11)16-12-6-5-7-14(19-3)10(12)8-15/h5-7,9,16H,4H2,1-3H3
InChIKeyBEKSRMJWOJQXKQ-UHFFFAOYSA-N
XLogP3.32
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-ethyl-1-methylpyrazol-4-yl)amino]-6-ethylsulfanylbenzonitrile
CID 107463239
2-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)amino]benzonitrile
CID 113385503
3-[(3-ethyl-1-methylpyrazol-4-yl)amino]-5,6-dimethylpyridazine-4-carbonitrile
CID 103908152
N-(3-ethyl-1-methylpyrazol-4-yl)-6-methylpyridin-2-amine
CID 107463689
5-[(3-ethyl-1-methylpyrazol-4-yl)amino]pentanenitrile
CID 107462882
2-(5-bromo-2,4-difluoroanilino)-6-methylsulfanylbenzonitrile
CID 102853861
6-bromo-N-(3-ethyl-1-methylpyrazol-4-yl)pyridin-2-amine
CID 107464291
2-bromo-6-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide
CID 107463322
5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]pyridine-3-carbonitrile
CID 107462194
4-[[(3-ethyl-1-methylpyrazol-4-yl)amino]methyl]pyridine-2-carbonitrile
CID 107462739
N-(3-ethyl-1-methylpyrazol-4-yl)-2-nitropyridin-3-amine
CID 113349603
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile
CID 114149581

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1-methylpyrazol-4-yl)amino]-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-[(3-ethyl-1-methylpyrazol-4-yl)amino]-6-methylsulfanylbenzonitrile (CID 107463227) is 2-[(3-ethyl-1-methylpyrazol-4-yl)amino]-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-[(3-ethyl-1-methylpyrazol-4-yl)amino]-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-[(3-ethyl-1-methylpyrazol-4-yl)amino]-6-methylsulfanylbenzonitrile is CCc1nn(C)cc1Nc1cccc(SC)c1C#N.
What is the InChIKey of 2-[(3-ethyl-1-methylpyrazol-4-yl)amino]-6-methylsulfanylbenzonitrile?
The InChIKey is BEKSRMJWOJQXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-4-11-13(9-18(2)17-11)16-12-6-5-7-14(19-3)10(12)8-15/h5-7,9,16H,4H2,1-3H3.
What are the key properties of 2-[(3-ethyl-1-methylpyrazol-4-yl)amino]-6-methylsulfanylbenzonitrile?
2-[(3-ethyl-1-methylpyrazol-4-yl)amino]-6-methylsulfanylbenzonitrile has a molecular weight of 272.38 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1-methylpyrazol-4-yl)amino]-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 107463227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).