1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carbonitrile

C11H17N3S — CID 107749424

IUPAC1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carbonitrile
SMILESCc1nn(C)c(SCCC(C)C)c1C#N
InChIInChI=1S/C11H17N3S/c1-8(2)5-6-15-11-10(7-12)9(3)13-14(11)4/h8H,5-6H2,1-4H3
InChIKeyBZSSVPKEJKSVCV-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.74
Rot. Bonds4

About 1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carbonitrile

1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carbonitrile (PubChem CID 107749424) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carbonitrile
PubChem CID107749424
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carbonitrile
SMILESCc1nn(C)c(SCCC(C)C)c1C#N
InChIInChI=1S/C11H17N3S/c1-8(2)5-6-15-11-10(7-12)9(3)13-14(11)4/h8H,5-6H2,1-4H3
InChIKeyBZSSVPKEJKSVCV-UHFFFAOYSA-N
XLogP2.74
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-dimethyl-5-(4-propan-2-ylphenyl)sulfanylpyrazole-4-carbonitrile
CID 55243875
1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carboxylic acid
CID 107758013
1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carboximidamide
CID 107750169
N-[[1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazol-4-yl]methyl]propan-1-amine
CID 107761889
1,3-dimethyl-5-(2-methylfuran-3-yl)sulfanylpyrazole-4-carbonitrile
CID 107780125
1,3-dimethyl-5-propan-2-ylpyrazole-4-carbonitrile
CID 58898002
5-cyclopentylsulfanyl-1,3-dimethylpyrazole-4-carbonitrile
CID 63753031
5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile
CID 63751661
5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile
CID 63752008
1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carbonitrile
CID 63751829
5-[2-cyanopropyl(ethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
CID 63758874
5-[(3-amino-4-methylpentyl)-methylamino]-1,3-dimethylpyrazole-4-carbonitrile
CID 113285589

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carbonitrile?
The IUPAC name of 1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carbonitrile (CID 107749424) is 1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carbonitrile?
The canonical SMILES for 1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carbonitrile is Cc1nn(C)c(SCCC(C)C)c1C#N.
What is the InChIKey of 1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carbonitrile?
The InChIKey is BZSSVPKEJKSVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-8(2)5-6-15-11-10(7-12)9(3)13-14(11)4/h8H,5-6H2,1-4H3.
What are the key properties of 1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carbonitrile?
1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carbonitrile has a molecular weight of 223.34 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 107749424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).