3-(4-aminoanilino)-5-methyl-1H-pyrazole-4-carbonitrile

C11H11N5 — CID 10703799

IUPAC3-(4-aminoanilino)-5-methyl-1H-pyrazole-4-carbonitrile
SMILESCc1[nH]nc(Nc2ccc(N)cc2)c1C#N
InChIInChI=1S/C11H11N5/c1-7-10(6-12)11(16-15-7)14-9-4-2-8(13)3-5-9/h2-5H,13H2,1H3,(H2,14,15,16)
InChIKeyVLESXSUTZCAGQZ-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.92
Rot. Bonds2

About 3-(4-aminoanilino)-5-methyl-1H-pyrazole-4-carbonitrile

3-(4-aminoanilino)-5-methyl-1H-pyrazole-4-carbonitrile (PubChem CID 10703799) has the molecular formula C11H11N5 and a molecular weight of 213.24 g/mol. Its IUPAC name is 3-(4-aminoanilino)-5-methyl-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-(4-aminoanilino)-5-methyl-1H-pyrazole-4-carbonitrile
PubChem CID10703799
Molecular FormulaC11H11N5
Molecular Weight213.24 g/mol
Exact Mass213.10
IUPAC Name3-(4-aminoanilino)-5-methyl-1H-pyrazole-4-carbonitrile
SMILESCc1[nH]nc(Nc2ccc(N)cc2)c1C#N
InChIInChI=1S/C11H11N5/c1-7-10(6-12)11(16-15-7)14-9-4-2-8(13)3-5-9/h2-5H,13H2,1H3,(H2,14,15,16)
InChIKeyVLESXSUTZCAGQZ-UHFFFAOYSA-N
XLogP1.92
TPSA90.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminoanilino)-5-methyl-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-(4-aminoanilino)-5-methyl-1H-pyrazole-4-carbonitrile (CID 10703799) is 3-(4-aminoanilino)-5-methyl-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-(4-aminoanilino)-5-methyl-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-(4-aminoanilino)-5-methyl-1H-pyrazole-4-carbonitrile is Cc1[nH]nc(Nc2ccc(N)cc2)c1C#N.
What is the InChIKey of 3-(4-aminoanilino)-5-methyl-1H-pyrazole-4-carbonitrile?
The InChIKey is VLESXSUTZCAGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5/c1-7-10(6-12)11(16-15-7)14-9-4-2-8(13)3-5-9/h2-5H,13H2,1H3,(H2,14,15,16).
What are the key properties of 3-(4-aminoanilino)-5-methyl-1H-pyrazole-4-carbonitrile?
3-(4-aminoanilino)-5-methyl-1H-pyrazole-4-carbonitrile has a molecular weight of 213.24 g/mol, XLogP of 1.92, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminoanilino)-5-methyl-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 10703799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).