3-[(4-aminopyrazol-1-yl)methyl]benzonitrile;N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C56H70N16O5Si2 — CID 158493423

IUPAC3-[(4-aminopyrazol-1-yl)methyl]benzonitrile;N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESC[Si](C)(C)CCOCn1cc(C2CCc3c(C(=O)O)nn(COCC[Si](C)(C)C)c3C2)cn1.N#Cc1cccc(Cn2cc(N)cn2)c1.N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4c3CCC(c3cn[nH]c3)C4)cn2)c1
InChIInChI=1S/C23H40N4O4Si2.C22H20N8O.C11H10N4/c1-32(2,3)11-9-30-16-26-15-19(14-24-26)18-7-8-20-21(13-18)27(25-22(20)23(28)29)17-31-10-12-33(4,5)6;23-8-14-2-1-3-15(6-14)12-30-13-18(11-26-30)27-22(31)21-19-5-4-16(7-20(19)28-29-21)17-9-24-25-10-17;12-5-9-2-1-3-10(4-9)7-15-8-11(13)6-14-15/h14-15,18H,7-13,16-17H2,1-6H3,(H,28,29);1-3,6,9-11,13,16H,4-5,7,12H2,(H,24,25)(H,27,31)(H,28,29);1-4,6,8H,7,13H2
InChIKeyHIZCYSJHNWVIEQ-UHFFFAOYSA-N
MW1103.45 g/mol
LogP8.83
Rot. Bonds19

About 3-[(4-aminopyrazol-1-yl)methyl]benzonitrile;N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid

3-[(4-aminopyrazol-1-yl)methyl]benzonitrile;N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 158493423) has the molecular formula C56H70N16O5Si2 and a molecular weight of 1103.45 g/mol. Its IUPAC name is 3-[(4-aminopyrazol-1-yl)methyl]benzonitrile;N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-aminopyrazol-1-yl)methyl]benzonitrile;N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID158493423
Molecular FormulaC56H70N16O5Si2
Molecular Weight1103.45 g/mol
Exact Mass1102.53
IUPAC Name3-[(4-aminopyrazol-1-yl)methyl]benzonitrile;N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESC[Si](C)(C)CCOCn1cc(C2CCc3c(C(=O)O)nn(COCC[Si](C)(C)C)c3C2)cn1.N#Cc1cccc(Cn2cc(N)cn2)c1.N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4c3CCC(c3cn[nH]c3)C4)cn2)c1
InChIInChI=1S/C23H40N4O4Si2.C22H20N8O.C11H10N4/c1-32(2,3)11-9-30-16-26-15-19(14-24-26)18-7-8-20-21(13-18)27(25-22(20)23(28)29)17-31-10-12-33(4,5)6;23-8-14-2-1-3-15(6-14)12-30-13-18(11-26-30)27-22(31)21-19-5-4-16(7-20(19)28-29-21)17-9-24-25-10-17;12-5-9-2-1-3-10(4-9)7-15-8-11(13)6-14-15/h14-15,18H,7-13,16-17H2,1-6H3,(H,28,29);1-3,6,9-11,13,16H,4-5,7,12H2,(H,24,25)(H,27,31)(H,28,29);1-4,6,8H,7,13H2
InChIKeyHIZCYSJHNWVIEQ-UHFFFAOYSA-N
XLogP8.83
TPSA287.10 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.45
LogP ≤ 58.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminopyrazol-1-yl)methyl]benzonitrile;N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 3-[(4-aminopyrazol-1-yl)methyl]benzonitrile;N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 158493423) is 3-[(4-aminopyrazol-1-yl)methyl]benzonitrile;N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 3-[(4-aminopyrazol-1-yl)methyl]benzonitrile;N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 3-[(4-aminopyrazol-1-yl)methyl]benzonitrile;N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid is C[Si](C)(C)CCOCn1cc(C2CCc3c(C(=O)O)nn(COCC[Si](C)(C)C)c3C2)cn1.N#Cc1cccc(Cn2cc(N)cn2)c1.N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4c3CCC(c3cn[nH]c3)C4)cn2)c1.
What is the InChIKey of 3-[(4-aminopyrazol-1-yl)methyl]benzonitrile;N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is HIZCYSJHNWVIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O4Si2.C22H20N8O.C11H10N4/c1-32(2,3)11-9-30-16-26-15-19(14-24-26)18-7-8-20-21(13-18)27(25-22(20)23(28)29)17-31-10-12-33(4,5)6;23-8-14-2-1-3-15(6-14)12-30-13-18(11-26-30)27-22(31)21-19-5-4-16(7-20(19)28-29-21)17-9-24-25-10-17;12-5-9-2-1-3-10(4-9)7-15-8-11(13)6-14-15/h14-15,18H,7-13,16-17H2,1-6H3,(H,28,29);1-3,6,9-11,13,16H,4-5,7,12H2,(H,24,25)(H,27,31)(H,28,29);1-4,6,8H,7,13H2.
What are the key properties of 3-[(4-aminopyrazol-1-yl)methyl]benzonitrile;N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
3-[(4-aminopyrazol-1-yl)methyl]benzonitrile;N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 1103.45 g/mol, XLogP of 8.83, 19 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminopyrazol-1-yl)methyl]benzonitrile;N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 158493423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).