5-(N-(2-phenyliminohydrazinyl)anilino)-1H-pyrazole-4-carbonitrile

C16H13N7 — CID 67681259

IUPAC5-(N-(2-phenyliminohydrazinyl)anilino)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1cn[nH]c1N(N/N=N/c1ccccc1)c1ccccc1
InChIInChI=1S/C16H13N7/c17-11-13-12-18-20-16(13)23(15-9-5-2-6-10-15)22-21-19-14-7-3-1-4-8-14/h1-10,12H,(H,18,20)(H,19,22)
InChIKeySYQXYCHUUYGUKC-UHFFFAOYSA-N
MW303.33 g/mol
LogP3.62
Rot. Bonds5

About 5-(N-(2-phenyliminohydrazinyl)anilino)-1H-pyrazole-4-carbonitrile

5-(N-(2-phenyliminohydrazinyl)anilino)-1H-pyrazole-4-carbonitrile (PubChem CID 67681259) has the molecular formula C16H13N7 and a molecular weight of 303.33 g/mol. Its IUPAC name is 5-(N-(2-phenyliminohydrazinyl)anilino)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(N-(2-phenyliminohydrazinyl)anilino)-1H-pyrazole-4-carbonitrile
PubChem CID67681259
Molecular FormulaC16H13N7
Molecular Weight303.33 g/mol
Exact Mass303.12
IUPAC Name5-(N-(2-phenyliminohydrazinyl)anilino)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1cn[nH]c1N(N/N=N/c1ccccc1)c1ccccc1
InChIInChI=1S/C16H13N7/c17-11-13-12-18-20-16(13)23(15-9-5-2-6-10-15)22-21-19-14-7-3-1-4-8-14/h1-10,12H,(H,18,20)(H,19,22)
InChIKeySYQXYCHUUYGUKC-UHFFFAOYSA-N
XLogP3.62
TPSA92.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 688685
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CID 4164367
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CID 79256
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CID 2322334
CID 2322334
CID 135435459
CID 135435459
CID 3072254
CID 3072254
CID 13134103
CID 13134103
CID 15698847
CID 15698847
CID 20251486
CID 20251486
CID 2800318
CID 2800318
CID 45486143
CID 45486143
CID 83813874
CID 83813874

Frequently Asked Questions

What is the IUPAC name of 5-(N-(2-phenyliminohydrazinyl)anilino)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-(N-(2-phenyliminohydrazinyl)anilino)-1H-pyrazole-4-carbonitrile (CID 67681259) is 5-(N-(2-phenyliminohydrazinyl)anilino)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(N-(2-phenyliminohydrazinyl)anilino)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-(N-(2-phenyliminohydrazinyl)anilino)-1H-pyrazole-4-carbonitrile is N#Cc1cn[nH]c1N(N/N=N/c1ccccc1)c1ccccc1.
What is the InChIKey of 5-(N-(2-phenyliminohydrazinyl)anilino)-1H-pyrazole-4-carbonitrile?
The InChIKey is SYQXYCHUUYGUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N7/c17-11-13-12-18-20-16(13)23(15-9-5-2-6-10-15)22-21-19-14-7-3-1-4-8-14/h1-10,12H,(H,18,20)(H,19,22).
What are the key properties of 5-(N-(2-phenyliminohydrazinyl)anilino)-1H-pyrazole-4-carbonitrile?
5-(N-(2-phenyliminohydrazinyl)anilino)-1H-pyrazole-4-carbonitrile has a molecular weight of 303.33 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N-(2-phenyliminohydrazinyl)anilino)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 67681259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).