5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;5-amino-1-(4-fluorophenyl)pyrazole-4-carboxamide;tert-butyl 4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;2-ethylidenepropanedinitrile;(4-fluorophenyl)hydrazine;1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride

C64H61ClF5N21O6 — CID 158488517

IUPAC5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;5-amino-1-(4-fluorophenyl)pyrazole-4-carboxamide;tert-butyl 4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;2-ethylidenepropanedinitrile;(4-fluorophenyl)hydrazine;1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1.CC=C(C#N)C#N.Cl.N#Cc1cnn(-c2ccc(F)cc2)c1N.NC(=O)c1cnn(-c2ccc(F)cc2)c1N.NNc1ccc(F)cc1.O=c1[nH]cnc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C22H26FN5O4.C11H7FN4O.C10H9FN4O.C10H7FN4.C6H7FN2.C5H4N2.ClH/c1-21(2,3)32-20(30)26-10-8-22(31,9-11-26)13-27-14-24-18-17(19(27)29)12-25-28(18)16-6-4-15(23)5-7-16;12-7-1-3-8(4-2-7)16-10-9(5-15-16)11(17)14-6-13-10;11-6-1-3-7(4-2-6)15-9(12)8(5-14-15)10(13)16;11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15;7-5-1-3-6(9-8)4-2-5;1-2-5(3-6)4-7;/h4-7,12,14,31H,8-11,13H2,1-3H3;1-6H,(H,13,14,17);1-5H,12H2,(H2,13,16);1-4,6H,13H2;1-4,9H,8H2;2H,1H3;1H
InChIKeyZTYQMHJNWRZXCF-UHFFFAOYSA-N
MW1350.78 g/mol
LogP8.40
Rot. Bonds8

About 5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;5-amino-1-(4-fluorophenyl)pyrazole-4-carboxamide;tert-butyl 4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;2-ethylidenepropanedinitrile;(4-fluorophenyl)hydrazine;1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride

5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;5-amino-1-(4-fluorophenyl)pyrazole-4-carboxamide;tert-butyl 4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;2-ethylidenepropanedinitrile;(4-fluorophenyl)hydrazine;1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride (PubChem CID 158488517) has the molecular formula C64H61ClF5N21O6 and a molecular weight of 1350.78 g/mol. Its IUPAC name is 5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;5-amino-1-(4-fluorophenyl)pyrazole-4-carboxamide;tert-butyl 4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;2-ethylidenepropanedinitrile;(4-fluorophenyl)hydrazine;1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;5-amino-1-(4-fluorophenyl)pyrazole-4-carboxamide;tert-butyl 4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;2-ethylidenepropanedinitrile;(4-fluorophenyl)hydrazine;1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride
PubChem CID158488517
Molecular FormulaC64H61ClF5N21O6
Molecular Weight1350.78 g/mol
Exact Mass1349.47
IUPAC Name5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;5-amino-1-(4-fluorophenyl)pyrazole-4-carboxamide;tert-butyl 4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;2-ethylidenepropanedinitrile;(4-fluorophenyl)hydrazine;1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1.CC=C(C#N)C#N.Cl.N#Cc1cnn(-c2ccc(F)cc2)c1N.NC(=O)c1cnn(-c2ccc(F)cc2)c1N.NNc1ccc(F)cc1.O=c1[nH]cnc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C22H26FN5O4.C11H7FN4O.C10H9FN4O.C10H7FN4.C6H7FN2.C5H4N2.ClH/c1-21(2,3)32-20(30)26-10-8-22(31,9-11-26)13-27-14-24-18-17(19(27)29)12-25-28(18)16-6-4-15(23)5-7-16;12-7-1-3-8(4-2-7)16-10-9(5-15-16)11(17)14-6-13-10;11-6-1-3-7(4-2-6)15-9(12)8(5-14-15)10(13)16;11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15;7-5-1-3-6(9-8)4-2-5;1-2-5(3-6)4-7;/h4-7,12,14,31H,8-11,13H2,1-3H3;1-6H,(H,13,14,17);1-5H,12H2,(H2,13,16);1-4,6H,13H2;1-4,9H,8H2;2H,1H3;1H
InChIKeyZTYQMHJNWRZXCF-UHFFFAOYSA-N
XLogP8.40
TPSA406.24 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds8
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001350.78
LogP ≤ 58.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'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 5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;5-amino-1-(4-fluorophenyl)pyrazole-4-carboxamide;tert-butyl 4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;2-ethylidenepropanedinitrile;(4-fluorophenyl)hydrazine;1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride?
The IUPAC name of 5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;5-amino-1-(4-fluorophenyl)pyrazole-4-carboxamide;tert-butyl 4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;2-ethylidenepropanedinitrile;(4-fluorophenyl)hydrazine;1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride (CID 158488517) is 5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;5-amino-1-(4-fluorophenyl)pyrazole-4-carboxamide;tert-butyl 4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;2-ethylidenepropanedinitrile;(4-fluorophenyl)hydrazine;1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride.
What is the SMILES notation for 5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;5-amino-1-(4-fluorophenyl)pyrazole-4-carboxamide;tert-butyl 4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;2-ethylidenepropanedinitrile;(4-fluorophenyl)hydrazine;1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride?
The canonical SMILES for 5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;5-amino-1-(4-fluorophenyl)pyrazole-4-carboxamide;tert-butyl 4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;2-ethylidenepropanedinitrile;(4-fluorophenyl)hydrazine;1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride is CC(C)(C)OC(=O)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1.CC=C(C#N)C#N.Cl.N#Cc1cnn(-c2ccc(F)cc2)c1N.NC(=O)c1cnn(-c2ccc(F)cc2)c1N.NNc1ccc(F)cc1.O=c1[nH]cnc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of 5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;5-amino-1-(4-fluorophenyl)pyrazole-4-carboxamide;tert-butyl 4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;2-ethylidenepropanedinitrile;(4-fluorophenyl)hydrazine;1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride?
The InChIKey is ZTYQMHJNWRZXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O4.C11H7FN4O.C10H9FN4O.C10H7FN4.C6H7FN2.C5H4N2.ClH/c1-21(2,3)32-20(30)26-10-8-22(31,9-11-26)13-27-14-24-18-17(19(27)29)12-25-28(18)16-6-4-15(23)5-7-16;12-7-1-3-8(4-2-7)16-10-9(5-15-16)11(17)14-6-13-10;11-6-1-3-7(4-2-6)15-9(12)8(5-14-15)10(13)16;11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15;7-5-1-3-6(9-8)4-2-5;1-2-5(3-6)4-7;/h4-7,12,14,31H,8-11,13H2,1-3H3;1-6H,(H,13,14,17);1-5H,12H2,(H2,13,16);1-4,6H,13H2;1-4,9H,8H2;2H,1H3;1H.
What are the key properties of 5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;5-amino-1-(4-fluorophenyl)pyrazole-4-carboxamide;tert-butyl 4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;2-ethylidenepropanedinitrile;(4-fluorophenyl)hydrazine;1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride?
5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;5-amino-1-(4-fluorophenyl)pyrazole-4-carboxamide;tert-butyl 4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;2-ethylidenepropanedinitrile;(4-fluorophenyl)hydrazine;1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride has a molecular weight of 1350.78 g/mol, XLogP of 8.40, 8 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile;5-amino-1-(4-fluorophenyl)pyrazole-4-carboxamide;tert-butyl 4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;2-ethylidenepropanedinitrile;(4-fluorophenyl)hydrazine;1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 158488517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).