5-amino-1-phenylpyrazole-4-carbonitrile;deuterium monohydride;ethane;2-(ethoxymethylidene)propanedinitrile;methane;phenylhydrazine

C27H40N8O — CID 160946053

IUPAC5-amino-1-phenylpyrazole-4-carbonitrile;deuterium monohydride;ethane;2-(ethoxymethylidene)propanedinitrile;methane;phenylhydrazine
SMILESC.CC.CC.CCOC=C(C#N)C#N.N#Cc1cnn(-c2ccccc2)c1N.NNc1ccccc1.[H][2H]
InChIInChI=1S/C10H8N4.C6H6N2O.C6H8N2.2C2H6.CH4.H2/c11-6-8-7-13-14(10(8)12)9-4-2-1-3-5-9;1-2-9-5-6(3-7)4-8;7-8-6-4-2-1-3-5-6;2*1-2;;/h1-5,7H,12H2;5H,2H2,1H3;1-5,8H,7H2;2*1-2H3;1H4;1H/i;;;;;;1+1
InChIKeySVCUTEKFGVTKTC-KTTJZPQESA-N
MW493.68 g/mol
LogP6.19
Rot. Bonds4

About 5-amino-1-phenylpyrazole-4-carbonitrile;deuterium monohydride;ethane;2-(ethoxymethylidene)propanedinitrile;methane;phenylhydrazine

5-amino-1-phenylpyrazole-4-carbonitrile;deuterium monohydride;ethane;2-(ethoxymethylidene)propanedinitrile;methane;phenylhydrazine (PubChem CID 160946053) has the molecular formula C27H40N8O and a molecular weight of 493.68 g/mol. Its IUPAC name is 5-amino-1-phenylpyrazole-4-carbonitrile;deuterium monohydride;ethane;2-(ethoxymethylidene)propanedinitrile;methane;phenylhydrazine.

Molecular Properties

Compound Name5-amino-1-phenylpyrazole-4-carbonitrile;deuterium monohydride;ethane;2-(ethoxymethylidene)propanedinitrile;methane;phenylhydrazine
PubChem CID160946053
Molecular FormulaC27H40N8O
Molecular Weight493.68 g/mol
Exact Mass493.34
IUPAC Name5-amino-1-phenylpyrazole-4-carbonitrile;deuterium monohydride;ethane;2-(ethoxymethylidene)propanedinitrile;methane;phenylhydrazine
SMILESC.CC.CC.CCOC=C(C#N)C#N.N#Cc1cnn(-c2ccccc2)c1N.NNc1ccccc1.[H][2H]
InChIInChI=1S/C10H8N4.C6H6N2O.C6H8N2.2C2H6.CH4.H2/c11-6-8-7-13-14(10(8)12)9-4-2-1-3-5-9;1-2-9-5-6(3-7)4-8;7-8-6-4-2-1-3-5-6;2*1-2;;/h1-5,7H,12H2;5H,2H2,1H3;1-5,8H,7H2;2*1-2H3;1H4;1H/i;;;;;;1+1
InChIKeySVCUTEKFGVTKTC-KTTJZPQESA-N
XLogP6.19
TPSA162.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.68
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-Amino-1-phenyl-1H-pyrazole-4-carbonitrile
CID 79256
ethyl (1E)-N-[4-cyano-1-(3-fluorophenyl)pyrazol-5-yl]methanimidate
CID 164885625
ethyl [4-cyano-1-(4-fluorophenyl)-1H-pyrazol-5-yl]imidoformate
CID 4737121
ethyl (1E)-N-[4-cyano-2-(4-fluorophenyl)pyrazol-3-yl]methanimidate
CID 6199570
ethyl N-[4-cyano-1-(4-methylphenyl)pyrazol-5-yl]methanimidate
CID 35338371
1-Phenyl-4-cyano-5-(phenylureido)-pyrazole
CID 18993713
5-Amino-1-(3-aminophenyl)pyrazole-4-carbonitrile
CID 57978601
3-anilino-1-phenyl-1H-pyrazole-4-carbonitrile
CID 67254303
5-(N-(2-phenyliminohydrazinyl)anilino)-1H-pyrazole-4-carbonitrile
CID 67681259
5-Amino-1-tert-butylpyrazole-4-carbonitrile;5-amino-1-phenylpyrazole-4-carbonitrile
CID 69720842
5-(phenylamino)-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-pyrazole-4-carbonitrile
CID 86731015
5-Amino-1-phenylpyrazole-4-carbonitrile;ethane
CID 90912579

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-phenylpyrazole-4-carbonitrile;deuterium monohydride;ethane;2-(ethoxymethylidene)propanedinitrile;methane;phenylhydrazine?
The IUPAC name of 5-amino-1-phenylpyrazole-4-carbonitrile;deuterium monohydride;ethane;2-(ethoxymethylidene)propanedinitrile;methane;phenylhydrazine (CID 160946053) is 5-amino-1-phenylpyrazole-4-carbonitrile;deuterium monohydride;ethane;2-(ethoxymethylidene)propanedinitrile;methane;phenylhydrazine.
What is the SMILES notation for 5-amino-1-phenylpyrazole-4-carbonitrile;deuterium monohydride;ethane;2-(ethoxymethylidene)propanedinitrile;methane;phenylhydrazine?
The canonical SMILES for 5-amino-1-phenylpyrazole-4-carbonitrile;deuterium monohydride;ethane;2-(ethoxymethylidene)propanedinitrile;methane;phenylhydrazine is C.CC.CC.CCOC=C(C#N)C#N.N#Cc1cnn(-c2ccccc2)c1N.NNc1ccccc1.[H][2H].
What is the InChIKey of 5-amino-1-phenylpyrazole-4-carbonitrile;deuterium monohydride;ethane;2-(ethoxymethylidene)propanedinitrile;methane;phenylhydrazine?
The InChIKey is SVCUTEKFGVTKTC-KTTJZPQESA-N. The full InChI is InChI=1S/C10H8N4.C6H6N2O.C6H8N2.2C2H6.CH4.H2/c11-6-8-7-13-14(10(8)12)9-4-2-1-3-5-9;1-2-9-5-6(3-7)4-8;7-8-6-4-2-1-3-5-6;2*1-2;;/h1-5,7H,12H2;5H,2H2,1H3;1-5,8H,7H2;2*1-2H3;1H4;1H/i;;;;;;1+1.
What are the key properties of 5-amino-1-phenylpyrazole-4-carbonitrile;deuterium monohydride;ethane;2-(ethoxymethylidene)propanedinitrile;methane;phenylhydrazine?
5-amino-1-phenylpyrazole-4-carbonitrile;deuterium monohydride;ethane;2-(ethoxymethylidene)propanedinitrile;methane;phenylhydrazine has a molecular weight of 493.68 g/mol, XLogP of 6.19, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-phenylpyrazole-4-carbonitrile;deuterium monohydride;ethane;2-(ethoxymethylidene)propanedinitrile;methane;phenylhydrazine is sourced from PubChem (CID 160946053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).