bis(5-amino-1-phenylpyrazole-4-carbonitrile);bis(5-amino-1-phenylpyrazole-4-carboxamide);aniline;ethane;2-methylidenepropanedinitrile;phenylhydrazine;1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride

C97H132ClN29O3 — CID 158684964

IUPACbis(5-amino-1-phenylpyrazole-4-carbonitrile);bis(5-amino-1-phenylpyrazole-4-carboxamide);aniline;ethane;2-methylidenepropanedinitrile;phenylhydrazine;1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride
SMILESC=C(C#N)C#N.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cl.N#Cc1cnn(-c2ccccc2)c1N.N#Cc1cnn(-c2ccccc2)c1N.NC(=O)c1cnn(-c2ccccc2)c1N.NC(=O)c1cnn(-c2ccccc2)c1N.NNc1ccccc1.NNc1ccccc1.NNc1ccccc1.Nc1ccccc1.O=c1[nH]cnc2c1cnn2-c1ccccc1
InChIInChI=1S/C11H8N4O.2C10H10N4O.2C10H8N4.3C6H8N2.C6H7N.C4H2N2.9C2H6.ClH/c16-11-9-6-14-15(10(9)12-7-13-11)8-4-2-1-3-5-8;2*11-9-8(10(12)15)6-13-14(9)7-4-2-1-3-5-7;2*11-6-8-7-13-14(10(8)12)9-4-2-1-3-5-9;3*7-8-6-4-2-1-3-5-6;7-6-4-2-1-3-5-6;1-4(2-5)3-6;9*1-2;/h1-7H,(H,12,13,16);2*1-6H,11H2,(H2,12,15);2*1-5,7H,12H2;3*1-5,8H,7H2;1-5H,7H2;1H2;9*1-2H3;1H
InChIKeyCWDSLQHSQFSTOE-UHFFFAOYSA-N
MW1787.78 g/mol
LogP19.30
Rot. Bonds10

About bis(5-amino-1-phenylpyrazole-4-carbonitrile);bis(5-amino-1-phenylpyrazole-4-carboxamide);aniline;ethane;2-methylidenepropanedinitrile;phenylhydrazine;1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride

bis(5-amino-1-phenylpyrazole-4-carbonitrile);bis(5-amino-1-phenylpyrazole-4-carboxamide);aniline;ethane;2-methylidenepropanedinitrile;phenylhydrazine;1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride (PubChem CID 158684964) has the molecular formula C97H132ClN29O3 and a molecular weight of 1787.78 g/mol. Its IUPAC name is bis(5-amino-1-phenylpyrazole-4-carbonitrile);bis(5-amino-1-phenylpyrazole-4-carboxamide);aniline;ethane;2-methylidenepropanedinitrile;phenylhydrazine;1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Namebis(5-amino-1-phenylpyrazole-4-carbonitrile);bis(5-amino-1-phenylpyrazole-4-carboxamide);aniline;ethane;2-methylidenepropanedinitrile;phenylhydrazine;1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride
PubChem CID158684964
Molecular FormulaC97H132ClN29O3
Molecular Weight1787.78 g/mol
Exact Mass1786.08
IUPAC Namebis(5-amino-1-phenylpyrazole-4-carbonitrile);bis(5-amino-1-phenylpyrazole-4-carboxamide);aniline;ethane;2-methylidenepropanedinitrile;phenylhydrazine;1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride
SMILESC=C(C#N)C#N.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cl.N#Cc1cnn(-c2ccccc2)c1N.N#Cc1cnn(-c2ccccc2)c1N.NC(=O)c1cnn(-c2ccccc2)c1N.NC(=O)c1cnn(-c2ccccc2)c1N.NNc1ccccc1.NNc1ccccc1.NNc1ccccc1.Nc1ccccc1.O=c1[nH]cnc2c1cnn2-c1ccccc1
InChIInChI=1S/C11H8N4O.2C10H10N4O.2C10H8N4.3C6H8N2.C6H7N.C4H2N2.9C2H6.ClH/c16-11-9-6-14-15(10(9)12-7-13-11)8-4-2-1-3-5-8;2*11-9-8(10(12)15)6-13-14(9)7-4-2-1-3-5-7;2*11-6-8-7-13-14(10(8)12)9-4-2-1-3-5-9;3*7-8-6-4-2-1-3-5-6;7-6-4-2-1-3-5-6;1-4(2-5)3-6;9*1-2;/h1-7H,(H,12,13,16);2*1-6H,11H2,(H2,12,15);2*1-5,7H,12H2;3*1-5,8H,7H2;1-5H,7H2;1H2;9*1-2H3;1H
InChIKeyCWDSLQHSQFSTOE-UHFFFAOYSA-N
XLogP19.30
TPSA560.44 Ų
H-Bond Donors14
H-Bond Acceptors29
Rotatable Bonds10
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001787.78
LogP ≤ 519.30
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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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Frequently Asked Questions

What is the IUPAC name of bis(5-amino-1-phenylpyrazole-4-carbonitrile);bis(5-amino-1-phenylpyrazole-4-carboxamide);aniline;ethane;2-methylidenepropanedinitrile;phenylhydrazine;1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride?
The IUPAC name of bis(5-amino-1-phenylpyrazole-4-carbonitrile);bis(5-amino-1-phenylpyrazole-4-carboxamide);aniline;ethane;2-methylidenepropanedinitrile;phenylhydrazine;1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride (CID 158684964) is bis(5-amino-1-phenylpyrazole-4-carbonitrile);bis(5-amino-1-phenylpyrazole-4-carboxamide);aniline;ethane;2-methylidenepropanedinitrile;phenylhydrazine;1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride.
What is the SMILES notation for bis(5-amino-1-phenylpyrazole-4-carbonitrile);bis(5-amino-1-phenylpyrazole-4-carboxamide);aniline;ethane;2-methylidenepropanedinitrile;phenylhydrazine;1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride?
The canonical SMILES for bis(5-amino-1-phenylpyrazole-4-carbonitrile);bis(5-amino-1-phenylpyrazole-4-carboxamide);aniline;ethane;2-methylidenepropanedinitrile;phenylhydrazine;1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride is C=C(C#N)C#N.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cl.N#Cc1cnn(-c2ccccc2)c1N.N#Cc1cnn(-c2ccccc2)c1N.NC(=O)c1cnn(-c2ccccc2)c1N.NC(=O)c1cnn(-c2ccccc2)c1N.NNc1ccccc1.NNc1ccccc1.NNc1ccccc1.Nc1ccccc1.O=c1[nH]cnc2c1cnn2-c1ccccc1.
What is the InChIKey of bis(5-amino-1-phenylpyrazole-4-carbonitrile);bis(5-amino-1-phenylpyrazole-4-carboxamide);aniline;ethane;2-methylidenepropanedinitrile;phenylhydrazine;1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride?
The InChIKey is CWDSLQHSQFSTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O.2C10H10N4O.2C10H8N4.3C6H8N2.C6H7N.C4H2N2.9C2H6.ClH/c16-11-9-6-14-15(10(9)12-7-13-11)8-4-2-1-3-5-8;2*11-9-8(10(12)15)6-13-14(9)7-4-2-1-3-5-7;2*11-6-8-7-13-14(10(8)12)9-4-2-1-3-5-9;3*7-8-6-4-2-1-3-5-6;7-6-4-2-1-3-5-6;1-4(2-5)3-6;9*1-2;/h1-7H,(H,12,13,16);2*1-6H,11H2,(H2,12,15);2*1-5,7H,12H2;3*1-5,8H,7H2;1-5H,7H2;1H2;9*1-2H3;1H.
What are the key properties of bis(5-amino-1-phenylpyrazole-4-carbonitrile);bis(5-amino-1-phenylpyrazole-4-carboxamide);aniline;ethane;2-methylidenepropanedinitrile;phenylhydrazine;1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride?
bis(5-amino-1-phenylpyrazole-4-carbonitrile);bis(5-amino-1-phenylpyrazole-4-carboxamide);aniline;ethane;2-methylidenepropanedinitrile;phenylhydrazine;1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride has a molecular weight of 1787.78 g/mol, XLogP of 19.30, 10 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-amino-1-phenylpyrazole-4-carbonitrile);bis(5-amino-1-phenylpyrazole-4-carboxamide);aniline;ethane;2-methylidenepropanedinitrile;phenylhydrazine;1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 158684964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).