1H-indazole-3-carboxylic acid;1-(2H-indazol-3-yl)-N-methylmethanamine;N-methyl-1H-indazole-3-carboxamide

C26H26N8O3 — CID 158260994

IUPAC1H-indazole-3-carboxylic acid;1-(2H-indazol-3-yl)-N-methylmethanamine;N-methyl-1H-indazole-3-carboxamide
SMILESCNC(=O)c1n[nH]c2ccccc12.CNCc1[nH]nc2ccccc12.O=C(O)c1n[nH]c2ccccc12
InChIInChI=1S/C9H9N3O.C9H11N3.C8H6N2O2/c1-10-9(13)8-6-4-2-3-5-7(6)11-12-8;1-10-6-9-7-4-2-3-5-8(7)11-12-9;11-8(12)7-5-3-1-2-4-6(5)9-10-7/h2-5H,1H3,(H,10,13)(H,11,12);2-5,10H,6H2,1H3,(H,11,12);1-4H,(H,9,10)(H,11,12)
InChIKeyGHWGYOAHCSDDNX-UHFFFAOYSA-N
MW498.55 g/mol
LogP3.47
Rot. Bonds4

About 1H-indazole-3-carboxylic acid;1-(2H-indazol-3-yl)-N-methylmethanamine;N-methyl-1H-indazole-3-carboxamide

1H-indazole-3-carboxylic acid;1-(2H-indazol-3-yl)-N-methylmethanamine;N-methyl-1H-indazole-3-carboxamide (PubChem CID 158260994) has the molecular formula C26H26N8O3 and a molecular weight of 498.55 g/mol. Its IUPAC name is 1H-indazole-3-carboxylic acid;1-(2H-indazol-3-yl)-N-methylmethanamine;N-methyl-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name1H-indazole-3-carboxylic acid;1-(2H-indazol-3-yl)-N-methylmethanamine;N-methyl-1H-indazole-3-carboxamide
PubChem CID158260994
Molecular FormulaC26H26N8O3
Molecular Weight498.55 g/mol
Exact Mass498.21
IUPAC Name1H-indazole-3-carboxylic acid;1-(2H-indazol-3-yl)-N-methylmethanamine;N-methyl-1H-indazole-3-carboxamide
SMILESCNC(=O)c1n[nH]c2ccccc12.CNCc1[nH]nc2ccccc12.O=C(O)c1n[nH]c2ccccc12
InChIInChI=1S/C9H9N3O.C9H11N3.C8H6N2O2/c1-10-9(13)8-6-4-2-3-5-7(6)11-12-8;1-10-6-9-7-4-2-3-5-8(7)11-12-9;11-8(12)7-5-3-1-2-4-6(5)9-10-7/h2-5H,1H3,(H,10,13)(H,11,12);2-5,10H,6H2,1H3,(H,11,12);1-4H,(H,9,10)(H,11,12)
InChIKeyGHWGYOAHCSDDNX-UHFFFAOYSA-N
XLogP3.47
TPSA164.47 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 53.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(1H-indazole-3-carbonylamino)-2-phenylacetic acid
CID 92755744
4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid
CID 155390698
4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid
CID 155390822
CID 139053955
CID 139053955
N-[2-(4-fluorophenyl)-2-hydroxypropyl]-1H-indazole-3-carboxamide
CID 109876320
N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1H-indazole-3-carboxamide
CID 111335278
[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-(1H-indazol-3-yl)methanone
CID 137863031
(2R)-2-[(5-fluoro-1H-indazole-3-carbonyl)amino]-2-phenylacetic acid
CID 167928247
2-(2-fluorophenyl)-2-(1H-indazole-3-carbonylamino)acetic acid
CID 170858350
4-(4-fluorophenyl)-4-(1H-indazole-3-carbonylamino)butanoic acid
CID 170858423
5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-1H-indazole-3-carboxylic acid
CID 68471353
5-[(2-amino-3-phenylpropanoyl)amino]-1H-indazole-3-carboxylic acid
CID 68471355

Frequently Asked Questions

What is the IUPAC name of 1H-indazole-3-carboxylic acid;1-(2H-indazol-3-yl)-N-methylmethanamine;N-methyl-1H-indazole-3-carboxamide?
The IUPAC name of 1H-indazole-3-carboxylic acid;1-(2H-indazol-3-yl)-N-methylmethanamine;N-methyl-1H-indazole-3-carboxamide (CID 158260994) is 1H-indazole-3-carboxylic acid;1-(2H-indazol-3-yl)-N-methylmethanamine;N-methyl-1H-indazole-3-carboxamide.
What is the SMILES notation for 1H-indazole-3-carboxylic acid;1-(2H-indazol-3-yl)-N-methylmethanamine;N-methyl-1H-indazole-3-carboxamide?
The canonical SMILES for 1H-indazole-3-carboxylic acid;1-(2H-indazol-3-yl)-N-methylmethanamine;N-methyl-1H-indazole-3-carboxamide is CNC(=O)c1n[nH]c2ccccc12.CNCc1[nH]nc2ccccc12.O=C(O)c1n[nH]c2ccccc12.
What is the InChIKey of 1H-indazole-3-carboxylic acid;1-(2H-indazol-3-yl)-N-methylmethanamine;N-methyl-1H-indazole-3-carboxamide?
The InChIKey is GHWGYOAHCSDDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O.C9H11N3.C8H6N2O2/c1-10-9(13)8-6-4-2-3-5-7(6)11-12-8;1-10-6-9-7-4-2-3-5-8(7)11-12-9;11-8(12)7-5-3-1-2-4-6(5)9-10-7/h2-5H,1H3,(H,10,13)(H,11,12);2-5,10H,6H2,1H3,(H,11,12);1-4H,(H,9,10)(H,11,12).
What are the key properties of 1H-indazole-3-carboxylic acid;1-(2H-indazol-3-yl)-N-methylmethanamine;N-methyl-1H-indazole-3-carboxamide?
1H-indazole-3-carboxylic acid;1-(2H-indazol-3-yl)-N-methylmethanamine;N-methyl-1H-indazole-3-carboxamide has a molecular weight of 498.55 g/mol, XLogP of 3.47, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indazole-3-carboxylic acid;1-(2H-indazol-3-yl)-N-methylmethanamine;N-methyl-1H-indazole-3-carboxamide is sourced from PubChem (CID 158260994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).