1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)spiro[1,4,5,7-tetrahydroindazole-6,2'-oxolane]-3-carboxamide;1-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydro-4H-indazole-6,2'-oxolane]-3-carboxylic acid

C48H62N10O6Si — CID 159429145

IUPAC1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)spiro[1,4,5,7-tetrahydroindazole-6,2'-oxolane]-3-carboxamide;1-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydro-4H-indazole-6,2'-oxolane]-3-carboxylic acid
SMILESC[Si](C)(C)CCOCn1nc(C(=O)O)c2c1CC1(CCCO1)CC2.Nc1cnn(Cc2ccccc2)c1.O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2c1CCC1(CCCO1)C2
InChIInChI=1S/C21H23N5O2.C17H28N2O4Si.C10H11N3/c27-20(23-16-12-22-26(14-16)13-15-5-2-1-3-6-15)19-17-7-9-21(8-4-10-28-21)11-18(17)24-25-19;1-24(2,3)10-9-22-12-19-14-11-17(6-4-8-23-17)7-5-13(14)15(18-19)16(20)21;11-10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-3,5-6,12,14H,4,7-11,13H2,(H,23,27)(H,24,25);4-12H2,1-3H3,(H,20,21);1-6,8H,7,11H2
InChIKeyLQTKLAOSFUKERP-UHFFFAOYSA-N
MW903.17 g/mol
LogP7.39
Rot. Bonds12

About 1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)spiro[1,4,5,7-tetrahydroindazole-6,2'-oxolane]-3-carboxamide;1-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydro-4H-indazole-6,2'-oxolane]-3-carboxylic acid

1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)spiro[1,4,5,7-tetrahydroindazole-6,2'-oxolane]-3-carboxamide;1-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydro-4H-indazole-6,2'-oxolane]-3-carboxylic acid (PubChem CID 159429145) has the molecular formula C48H62N10O6Si and a molecular weight of 903.17 g/mol. Its IUPAC name is 1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)spiro[1,4,5,7-tetrahydroindazole-6,2'-oxolane]-3-carboxamide;1-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydro-4H-indazole-6,2'-oxolane]-3-carboxylic acid.

Molecular Properties

Compound Name1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)spiro[1,4,5,7-tetrahydroindazole-6,2'-oxolane]-3-carboxamide;1-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydro-4H-indazole-6,2'-oxolane]-3-carboxylic acid
PubChem CID159429145
Molecular FormulaC48H62N10O6Si
Molecular Weight903.17 g/mol
Exact Mass902.46
IUPAC Name1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)spiro[1,4,5,7-tetrahydroindazole-6,2'-oxolane]-3-carboxamide;1-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydro-4H-indazole-6,2'-oxolane]-3-carboxylic acid
SMILESC[Si](C)(C)CCOCn1nc(C(=O)O)c2c1CC1(CCCO1)CC2.Nc1cnn(Cc2ccccc2)c1.O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2c1CCC1(CCCO1)C2
InChIInChI=1S/C21H23N5O2.C17H28N2O4Si.C10H11N3/c27-20(23-16-12-22-26(14-16)13-15-5-2-1-3-6-15)19-17-7-9-21(8-4-10-28-21)11-18(17)24-25-19;1-24(2,3)10-9-22-12-19-14-11-17(6-4-8-23-17)7-5-13(14)15(18-19)16(20)21;11-10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-3,5-6,12,14H,4,7-11,13H2,(H,23,27)(H,24,25);4-12H2,1-3H3,(H,20,21);1-6,8H,7,11H2
InChIKeyLQTKLAOSFUKERP-UHFFFAOYSA-N
XLogP7.39
TPSA202.25 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.17
LogP ≤ 57.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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 1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)spiro[1,4,5,7-tetrahydroindazole-6,2'-oxolane]-3-carboxamide;1-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydro-4H-indazole-6,2'-oxolane]-3-carboxylic acid?
The IUPAC name of 1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)spiro[1,4,5,7-tetrahydroindazole-6,2'-oxolane]-3-carboxamide;1-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydro-4H-indazole-6,2'-oxolane]-3-carboxylic acid (CID 159429145) is 1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)spiro[1,4,5,7-tetrahydroindazole-6,2'-oxolane]-3-carboxamide;1-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydro-4H-indazole-6,2'-oxolane]-3-carboxylic acid.
What is the SMILES notation for 1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)spiro[1,4,5,7-tetrahydroindazole-6,2'-oxolane]-3-carboxamide;1-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydro-4H-indazole-6,2'-oxolane]-3-carboxylic acid?
The canonical SMILES for 1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)spiro[1,4,5,7-tetrahydroindazole-6,2'-oxolane]-3-carboxamide;1-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydro-4H-indazole-6,2'-oxolane]-3-carboxylic acid is C[Si](C)(C)CCOCn1nc(C(=O)O)c2c1CC1(CCCO1)CC2.Nc1cnn(Cc2ccccc2)c1.O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2c1CCC1(CCCO1)C2.
What is the InChIKey of 1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)spiro[1,4,5,7-tetrahydroindazole-6,2'-oxolane]-3-carboxamide;1-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydro-4H-indazole-6,2'-oxolane]-3-carboxylic acid?
The InChIKey is LQTKLAOSFUKERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2.C17H28N2O4Si.C10H11N3/c27-20(23-16-12-22-26(14-16)13-15-5-2-1-3-6-15)19-17-7-9-21(8-4-10-28-21)11-18(17)24-25-19;1-24(2,3)10-9-22-12-19-14-11-17(6-4-8-23-17)7-5-13(14)15(18-19)16(20)21;11-10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-3,5-6,12,14H,4,7-11,13H2,(H,23,27)(H,24,25);4-12H2,1-3H3,(H,20,21);1-6,8H,7,11H2.
What are the key properties of 1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)spiro[1,4,5,7-tetrahydroindazole-6,2'-oxolane]-3-carboxamide;1-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydro-4H-indazole-6,2'-oxolane]-3-carboxylic acid?
1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)spiro[1,4,5,7-tetrahydroindazole-6,2'-oxolane]-3-carboxamide;1-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydro-4H-indazole-6,2'-oxolane]-3-carboxylic acid has a molecular weight of 903.17 g/mol, XLogP of 7.39, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)spiro[1,4,5,7-tetrahydroindazole-6,2'-oxolane]-3-carboxamide;1-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydro-4H-indazole-6,2'-oxolane]-3-carboxylic acid is sourced from PubChem (CID 159429145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).