1,3-dimethyl-5-(4-propan-2-ylphenyl)sulfanylpyrazole-4-carbonitrile

C15H17N3S — CID 55243875

IUPAC1,3-dimethyl-5-(4-propan-2-ylphenyl)sulfanylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(Sc2ccc(C(C)C)cc2)c1C#N
InChIInChI=1S/C15H17N3S/c1-10(2)12-5-7-13(8-6-12)19-15-14(9-16)11(3)17-18(15)4/h5-8,10H,1-4H3
InChIKeyQZFGQJYTHBBVRD-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.87
Rot. Bonds3

About 1,3-dimethyl-5-(4-propan-2-ylphenyl)sulfanylpyrazole-4-carbonitrile

1,3-dimethyl-5-(4-propan-2-ylphenyl)sulfanylpyrazole-4-carbonitrile (PubChem CID 55243875) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1,3-dimethyl-5-(4-propan-2-ylphenyl)sulfanylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-5-(4-propan-2-ylphenyl)sulfanylpyrazole-4-carbonitrile
PubChem CID55243875
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name1,3-dimethyl-5-(4-propan-2-ylphenyl)sulfanylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(Sc2ccc(C(C)C)cc2)c1C#N
InChIInChI=1S/C15H17N3S/c1-10(2)12-5-7-13(8-6-12)19-15-14(9-16)11(3)17-18(15)4/h5-8,10H,1-4H3
InChIKeyQZFGQJYTHBBVRD-UHFFFAOYSA-N
XLogP3.87
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(4-propan-2-ylphenyl)sulfanylpyrazole-4-carbonitrile?
The IUPAC name of 1,3-dimethyl-5-(4-propan-2-ylphenyl)sulfanylpyrazole-4-carbonitrile (CID 55243875) is 1,3-dimethyl-5-(4-propan-2-ylphenyl)sulfanylpyrazole-4-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-5-(4-propan-2-ylphenyl)sulfanylpyrazole-4-carbonitrile?
The canonical SMILES for 1,3-dimethyl-5-(4-propan-2-ylphenyl)sulfanylpyrazole-4-carbonitrile is Cc1nn(C)c(Sc2ccc(C(C)C)cc2)c1C#N.
What is the InChIKey of 1,3-dimethyl-5-(4-propan-2-ylphenyl)sulfanylpyrazole-4-carbonitrile?
The InChIKey is QZFGQJYTHBBVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-10(2)12-5-7-13(8-6-12)19-15-14(9-16)11(3)17-18(15)4/h5-8,10H,1-4H3.
What are the key properties of 1,3-dimethyl-5-(4-propan-2-ylphenyl)sulfanylpyrazole-4-carbonitrile?
1,3-dimethyl-5-(4-propan-2-ylphenyl)sulfanylpyrazole-4-carbonitrile has a molecular weight of 271.39 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(4-propan-2-ylphenyl)sulfanylpyrazole-4-carbonitrile is sourced from PubChem (CID 55243875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).