5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,5,6,6a-tetrahydrocyclopropa[g]indazole-3-carboxylic acid;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5a-methyl-4,5,6,6a-tetrahydro-1H-cyclopropa[g]indazole-3-carboxamide

C46H58N10O4Si — CID 159679837

IUPAC5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,5,6,6a-tetrahydrocyclopropa[g]indazole-3-carboxylic acid;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5a-methyl-4,5,6,6a-tetrahydro-1H-cyclopropa[g]indazole-3-carboxamide
SMILESCC12CCc3c(C(=O)Nc4cnn(Cc5ccccc5)c4)n[nH]c3C1C2.CC12CCc3c(C(=O)O)nn(COCC[Si](C)(C)C)c3C1C2.Nc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C20H21N5O.C16H26N2O3Si.C10H11N3/c1-20-8-7-15-17(16(20)9-20)23-24-18(15)19(26)22-14-10-21-25(12-14)11-13-5-3-2-4-6-13;1-16-6-5-11-13(15(19)20)17-18(14(11)12(16)9-16)10-21-7-8-22(2,3)4;11-10-6-12-13(8-10)7-9-4-2-1-3-5-9/h2-6,10,12,16H,7-9,11H2,1H3,(H,22,26)(H,23,24);12H,5-10H2,1-4H3,(H,19,20);1-6,8H,7,11H2
InChIKeyMVBODNGHHFIVRT-UHFFFAOYSA-N
MW843.12 g/mol
LogP8.19
Rot. Bonds12

About 5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,5,6,6a-tetrahydrocyclopropa[g]indazole-3-carboxylic acid;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5a-methyl-4,5,6,6a-tetrahydro-1H-cyclopropa[g]indazole-3-carboxamide

5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,5,6,6a-tetrahydrocyclopropa[g]indazole-3-carboxylic acid;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5a-methyl-4,5,6,6a-tetrahydro-1H-cyclopropa[g]indazole-3-carboxamide (PubChem CID 159679837) has the molecular formula C46H58N10O4Si and a molecular weight of 843.12 g/mol. Its IUPAC name is 5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,5,6,6a-tetrahydrocyclopropa[g]indazole-3-carboxylic acid;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5a-methyl-4,5,6,6a-tetrahydro-1H-cyclopropa[g]indazole-3-carboxamide.

Molecular Properties

Compound Name5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,5,6,6a-tetrahydrocyclopropa[g]indazole-3-carboxylic acid;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5a-methyl-4,5,6,6a-tetrahydro-1H-cyclopropa[g]indazole-3-carboxamide
PubChem CID159679837
Molecular FormulaC46H58N10O4Si
Molecular Weight843.12 g/mol
Exact Mass842.44
IUPAC Name5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,5,6,6a-tetrahydrocyclopropa[g]indazole-3-carboxylic acid;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5a-methyl-4,5,6,6a-tetrahydro-1H-cyclopropa[g]indazole-3-carboxamide
SMILESCC12CCc3c(C(=O)Nc4cnn(Cc5ccccc5)c4)n[nH]c3C1C2.CC12CCc3c(C(=O)O)nn(COCC[Si](C)(C)C)c3C1C2.Nc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C20H21N5O.C16H26N2O3Si.C10H11N3/c1-20-8-7-15-17(16(20)9-20)23-24-18(15)19(26)22-14-10-21-25(12-14)11-13-5-3-2-4-6-13;1-16-6-5-11-13(15(19)20)17-18(14(11)12(16)9-16)10-21-7-8-22(2,3)4;11-10-6-12-13(8-10)7-9-4-2-1-3-5-9/h2-6,10,12,16H,7-9,11H2,1H3,(H,22,26)(H,23,24);12H,5-10H2,1-4H3,(H,19,20);1-6,8H,7,11H2
InChIKeyMVBODNGHHFIVRT-UHFFFAOYSA-N
XLogP8.19
TPSA183.79 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.12
LogP ≤ 58.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-2'-oxospiro[1,4,5,7-tetrahydroindazole-6,1'-cyclopentane]-3-carboxamide;2'-methyl-1-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydro-4H-indazole-6,1'-cyclopentane]-3-carboxylic acid
CID 159232177
3-[(4-aminopyrazol-1-yl)methyl]benzonitrile;N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-pyrimidin-5-yl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;6-pyrimidin-5-yl-1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 159710960
6,6-dimethyl-N-[1-[(1-methylpiperidin-4-yl)-phenylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide;6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid;1-[(1-methylpiperidin-4-yl)-phenylmethyl]pyrazol-4-amine
CID 162014645
1-[2-(4-aminopyrazol-1-yl)-2-phenylethyl]pyrrolidin-2-one;6,6-dimethyl-N-[1-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide;6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid
CID 158784388
6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid;1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-amine;N-[1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 158887953
6,6-dimethyl-N-[1-[oxan-4-yl(pyridin-3-yl)methyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide;6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid;1-[oxan-4-yl(pyridin-3-yl)methyl]pyrazol-4-amine
CID 159867358
1-[3-(dimethylamino)-1-(3-methylphenyl)propyl]pyrazol-4-amine;N-[1-[3-(dimethylamino)-1-(3-methylphenyl)propyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide;6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid
CID 160942325
N-[1-(2-hydroxy-1-phenylethyl)pyrazol-4-yl]-6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxamide
CID 131742689
N-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxamide
CID 131741405
N-(1-benzylpyrazol-4-yl)-1-ethylpyrazole-4-carboxamide
CID 19395795
N-(1-benzylpyrazol-4-yl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 55983536
N-(1-benzylpyrazol-4-yl)-6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinoline-3-carboxamide
CID 167865040

Frequently Asked Questions

What is the IUPAC name of 5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,5,6,6a-tetrahydrocyclopropa[g]indazole-3-carboxylic acid;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5a-methyl-4,5,6,6a-tetrahydro-1H-cyclopropa[g]indazole-3-carboxamide?
The IUPAC name of 5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,5,6,6a-tetrahydrocyclopropa[g]indazole-3-carboxylic acid;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5a-methyl-4,5,6,6a-tetrahydro-1H-cyclopropa[g]indazole-3-carboxamide (CID 159679837) is 5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,5,6,6a-tetrahydrocyclopropa[g]indazole-3-carboxylic acid;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5a-methyl-4,5,6,6a-tetrahydro-1H-cyclopropa[g]indazole-3-carboxamide.
What is the SMILES notation for 5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,5,6,6a-tetrahydrocyclopropa[g]indazole-3-carboxylic acid;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5a-methyl-4,5,6,6a-tetrahydro-1H-cyclopropa[g]indazole-3-carboxamide?
The canonical SMILES for 5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,5,6,6a-tetrahydrocyclopropa[g]indazole-3-carboxylic acid;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5a-methyl-4,5,6,6a-tetrahydro-1H-cyclopropa[g]indazole-3-carboxamide is CC12CCc3c(C(=O)Nc4cnn(Cc5ccccc5)c4)n[nH]c3C1C2.CC12CCc3c(C(=O)O)nn(COCC[Si](C)(C)C)c3C1C2.Nc1cnn(Cc2ccccc2)c1.
What is the InChIKey of 5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,5,6,6a-tetrahydrocyclopropa[g]indazole-3-carboxylic acid;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5a-methyl-4,5,6,6a-tetrahydro-1H-cyclopropa[g]indazole-3-carboxamide?
The InChIKey is MVBODNGHHFIVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O.C16H26N2O3Si.C10H11N3/c1-20-8-7-15-17(16(20)9-20)23-24-18(15)19(26)22-14-10-21-25(12-14)11-13-5-3-2-4-6-13;1-16-6-5-11-13(15(19)20)17-18(14(11)12(16)9-16)10-21-7-8-22(2,3)4;11-10-6-12-13(8-10)7-9-4-2-1-3-5-9/h2-6,10,12,16H,7-9,11H2,1H3,(H,22,26)(H,23,24);12H,5-10H2,1-4H3,(H,19,20);1-6,8H,7,11H2.
What are the key properties of 5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,5,6,6a-tetrahydrocyclopropa[g]indazole-3-carboxylic acid;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5a-methyl-4,5,6,6a-tetrahydro-1H-cyclopropa[g]indazole-3-carboxamide?
5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,5,6,6a-tetrahydrocyclopropa[g]indazole-3-carboxylic acid;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5a-methyl-4,5,6,6a-tetrahydro-1H-cyclopropa[g]indazole-3-carboxamide has a molecular weight of 843.12 g/mol, XLogP of 8.19, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,5,6,6a-tetrahydrocyclopropa[g]indazole-3-carboxylic acid;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5a-methyl-4,5,6,6a-tetrahydro-1H-cyclopropa[g]indazole-3-carboxamide is sourced from PubChem (CID 159679837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).