1-methyl-5-pyrrol-1-ylpyrazole-4-carbonitrile

C9H8N4 — CID 2797249

IUPAC1-methyl-5-pyrrol-1-ylpyrazole-4-carbonitrile
SMILESCn1ncc(C#N)c1-n1cccc1
InChIInChI=1S/C9H8N4/c1-12-9(8(6-10)7-11-12)13-4-2-3-5-13/h2-5,7H,1H3
InChIKeyYAUNTXNTCDUUSJ-UHFFFAOYSA-N
MW172.19 g/mol
LogP1.08
Rot. Bonds1

About 1-methyl-5-pyrrol-1-ylpyrazole-4-carbonitrile

1-methyl-5-pyrrol-1-ylpyrazole-4-carbonitrile (PubChem CID 2797249) has the molecular formula C9H8N4 and a molecular weight of 172.19 g/mol. Its IUPAC name is 1-methyl-5-pyrrol-1-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-pyrrol-1-ylpyrazole-4-carbonitrile
PubChem CID2797249
Molecular FormulaC9H8N4
Molecular Weight172.19 g/mol
Exact Mass172.07
IUPAC Name1-methyl-5-pyrrol-1-ylpyrazole-4-carbonitrile
SMILESCn1ncc(C#N)c1-n1cccc1
InChIInChI=1S/C9H8N4/c1-12-9(8(6-10)7-11-12)13-4-2-3-5-13/h2-5,7H,1H3
InChIKeyYAUNTXNTCDUUSJ-UHFFFAOYSA-N
XLogP1.08
TPSA46.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-pyrrol-1-ylpyrazole-4-carbonitrile?
The IUPAC name of 1-methyl-5-pyrrol-1-ylpyrazole-4-carbonitrile (CID 2797249) is 1-methyl-5-pyrrol-1-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 1-methyl-5-pyrrol-1-ylpyrazole-4-carbonitrile?
The canonical SMILES for 1-methyl-5-pyrrol-1-ylpyrazole-4-carbonitrile is Cn1ncc(C#N)c1-n1cccc1.
What is the InChIKey of 1-methyl-5-pyrrol-1-ylpyrazole-4-carbonitrile?
The InChIKey is YAUNTXNTCDUUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4/c1-12-9(8(6-10)7-11-12)13-4-2-3-5-13/h2-5,7H,1H3.
What are the key properties of 1-methyl-5-pyrrol-1-ylpyrazole-4-carbonitrile?
1-methyl-5-pyrrol-1-ylpyrazole-4-carbonitrile has a molecular weight of 172.19 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-pyrrol-1-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 2797249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).