1,3-dimethyl-5-propan-2-ylpyrazole-4-carbonitrile

C9H13N3 — CID 58898002

IUPAC1,3-dimethyl-5-propan-2-ylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(C(C)C)c1C#N
InChIInChI=1S/C9H13N3/c1-6(2)9-8(5-10)7(3)11-12(9)4/h6H,1-4H3
InChIKeyNXLVCCOGUOATAX-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.72
Rot. Bonds1

About 1,3-dimethyl-5-propan-2-ylpyrazole-4-carbonitrile

1,3-dimethyl-5-propan-2-ylpyrazole-4-carbonitrile (PubChem CID 58898002) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 1,3-dimethyl-5-propan-2-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-5-propan-2-ylpyrazole-4-carbonitrile
PubChem CID58898002
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name1,3-dimethyl-5-propan-2-ylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(C(C)C)c1C#N
InChIInChI=1S/C9H13N3/c1-6(2)9-8(5-10)7(3)11-12(9)4/h6H,1-4H3
InChIKeyNXLVCCOGUOATAX-UHFFFAOYSA-N
XLogP1.72
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-propan-2-ylpyrazole-4-carbonitrile?
The IUPAC name of 1,3-dimethyl-5-propan-2-ylpyrazole-4-carbonitrile (CID 58898002) is 1,3-dimethyl-5-propan-2-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-5-propan-2-ylpyrazole-4-carbonitrile?
The canonical SMILES for 1,3-dimethyl-5-propan-2-ylpyrazole-4-carbonitrile is Cc1nn(C)c(C(C)C)c1C#N.
What is the InChIKey of 1,3-dimethyl-5-propan-2-ylpyrazole-4-carbonitrile?
The InChIKey is NXLVCCOGUOATAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-6(2)9-8(5-10)7(3)11-12(9)4/h6H,1-4H3.
What are the key properties of 1,3-dimethyl-5-propan-2-ylpyrazole-4-carbonitrile?
1,3-dimethyl-5-propan-2-ylpyrazole-4-carbonitrile has a molecular weight of 163.22 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-propan-2-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 58898002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).