3-(N-hydroxy-N'-phenylcarbamimidoyl)-1H-indazole-5-carboxylic acid;N-hydroxy-N'-phenyl-5-(piperidine-1-carbonyl)-1H-indazole-3-carboximidamide;5-nitro-1H-indazol-3-amine

C42H39N13O7 — CID 160842860

IUPAC3-(N-hydroxy-N'-phenylcarbamimidoyl)-1H-indazole-5-carboxylic acid;N-hydroxy-N'-phenyl-5-(piperidine-1-carbonyl)-1H-indazole-3-carboximidamide;5-nitro-1H-indazol-3-amine
SMILESNc1n[nH]c2ccc([N+](=O)[O-])cc12.O=C(O)c1ccc2[nH]nc(/C(=N/c3ccccc3)NO)c2c1.O=C(c1ccc2[nH]nc(/C(=N/c3ccccc3)NO)c2c1)N1CCCCC1
InChIInChI=1S/C20H21N5O2.C15H12N4O3.C7H6N4O2/c26-20(25-11-5-2-6-12-25)14-9-10-17-16(13-14)18(23-22-17)19(24-27)21-15-7-3-1-4-8-15;20-15(21)9-6-7-12-11(8-9)13(18-17-12)14(19-22)16-10-4-2-1-3-5-10;8-7-5-3-4(11(12)13)1-2-6(5)9-10-7/h1,3-4,7-10,13,27H,2,5-6,11-12H2,(H,21,24)(H,22,23);1-8,22H,(H,16,19)(H,17,18)(H,20,21);1-3H,(H3,8,9,10)
InChIKeySIGIVPIIVZJUQP-UHFFFAOYSA-N
MW837.86 g/mol
LogP6.62
Rot. Bonds7

About 3-(N-hydroxy-N'-phenylcarbamimidoyl)-1H-indazole-5-carboxylic acid;N-hydroxy-N'-phenyl-5-(piperidine-1-carbonyl)-1H-indazole-3-carboximidamide;5-nitro-1H-indazol-3-amine

3-(N-hydroxy-N'-phenylcarbamimidoyl)-1H-indazole-5-carboxylic acid;N-hydroxy-N'-phenyl-5-(piperidine-1-carbonyl)-1H-indazole-3-carboximidamide;5-nitro-1H-indazol-3-amine (PubChem CID 160842860) has the molecular formula C42H39N13O7 and a molecular weight of 837.86 g/mol. Its IUPAC name is 3-(N-hydroxy-N'-phenylcarbamimidoyl)-1H-indazole-5-carboxylic acid;N-hydroxy-N'-phenyl-5-(piperidine-1-carbonyl)-1H-indazole-3-carboximidamide;5-nitro-1H-indazol-3-amine.

Molecular Properties

Compound Name3-(N-hydroxy-N'-phenylcarbamimidoyl)-1H-indazole-5-carboxylic acid;N-hydroxy-N'-phenyl-5-(piperidine-1-carbonyl)-1H-indazole-3-carboximidamide;5-nitro-1H-indazol-3-amine
PubChem CID160842860
Molecular FormulaC42H39N13O7
Molecular Weight837.86 g/mol
Exact Mass837.31
IUPAC Name3-(N-hydroxy-N'-phenylcarbamimidoyl)-1H-indazole-5-carboxylic acid;N-hydroxy-N'-phenyl-5-(piperidine-1-carbonyl)-1H-indazole-3-carboximidamide;5-nitro-1H-indazol-3-amine
SMILESNc1n[nH]c2ccc([N+](=O)[O-])cc12.O=C(O)c1ccc2[nH]nc(/C(=N/c3ccccc3)NO)c2c1.O=C(c1ccc2[nH]nc(/C(=N/c3ccccc3)NO)c2c1)N1CCCCC1
InChIInChI=1S/C20H21N5O2.C15H12N4O3.C7H6N4O2/c26-20(25-11-5-2-6-12-25)14-9-10-17-16(13-14)18(23-22-17)19(24-27)21-15-7-3-1-4-8-15;20-15(21)9-6-7-12-11(8-9)13(18-17-12)14(19-22)16-10-4-2-1-3-5-10;8-7-5-3-4(11(12)13)1-2-6(5)9-10-7/h1,3-4,7-10,13,27H,2,5-6,11-12H2,(H,21,24)(H,22,23);1-8,22H,(H,16,19)(H,17,18)(H,20,21);1-3H,(H3,8,9,10)
InChIKeySIGIVPIIVZJUQP-UHFFFAOYSA-N
XLogP6.62
TPSA302.05 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500837.86
LogP ≤ 56.62
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-nitrobenzoic acid;N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzamide
CID 87557460
4-[3-[4-(3-Aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid;[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone
CID 91271102
3-(1-anilinoethenyl)-1H-indazole-5-carboxylic acid;[3-(1-anilinoethenyl)-1H-indazol-5-yl]-piperidin-1-ylmethanone;[3-[1-(4-fluoroanilino)ethenyl]-1H-indazol-5-yl]-piperidin-1-ylmethanone;5-nitro-1H-indazol-3-amine
CID 158167655
N'-(4-fluorophenyl)-N-hydroxy-5-(piperidine-1-carbonyl)-1H-indazole-3-carboximidamide;N-hydroxy-N'-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)-1H-indazole-3-carboximidamide;3-(N-hydroxy-N'-phenylcarbamimidoyl)-1H-indazole-5-carboxylic acid;N-hydroxy-N'-phenyl-5-(piperidine-1-carbonyl)-1H-indazole-3-carboximidamide;5-nitro-1H-indazol-3-amine
CID 159058338
3-[N'-(4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-indazole-5-carboxylic acid;3-[N-hydroxy-N'-(4-hydroxyphenyl)carbamimidoyl]-1H-indazole-5-carboxylic acid;N-hydroxy-N'-(4-hydroxyphenyl)-5-nitro-1H-indazole-3-carboximidamide;3-[N-hydroxy-N'-(4-methoxyphenyl)carbamimidoyl]-1H-indazole-5-carboxylic acid;N-hydroxy-N'-(4-methoxyphenyl)-5-nitro-1H-indazole-3-carboximidamide;3-(N-hydroxy-N'-phenylcarbamimidoyl)-1H-indazole-5-carboxylic acid;N-hydroxy-N'-phenyl-5-(piperidine-1-carbonyl)-1H-indazole-3-carboximidamide;methyl 3-(N-hydroxy-N'-phenylcarbamimidoyl)-1H-indazole-5-carboxylate
CID 160175835

Frequently Asked Questions

What is the IUPAC name of 3-(N-hydroxy-N'-phenylcarbamimidoyl)-1H-indazole-5-carboxylic acid;N-hydroxy-N'-phenyl-5-(piperidine-1-carbonyl)-1H-indazole-3-carboximidamide;5-nitro-1H-indazol-3-amine?
The IUPAC name of 3-(N-hydroxy-N'-phenylcarbamimidoyl)-1H-indazole-5-carboxylic acid;N-hydroxy-N'-phenyl-5-(piperidine-1-carbonyl)-1H-indazole-3-carboximidamide;5-nitro-1H-indazol-3-amine (CID 160842860) is 3-(N-hydroxy-N'-phenylcarbamimidoyl)-1H-indazole-5-carboxylic acid;N-hydroxy-N'-phenyl-5-(piperidine-1-carbonyl)-1H-indazole-3-carboximidamide;5-nitro-1H-indazol-3-amine.
What is the SMILES notation for 3-(N-hydroxy-N'-phenylcarbamimidoyl)-1H-indazole-5-carboxylic acid;N-hydroxy-N'-phenyl-5-(piperidine-1-carbonyl)-1H-indazole-3-carboximidamide;5-nitro-1H-indazol-3-amine?
The canonical SMILES for 3-(N-hydroxy-N'-phenylcarbamimidoyl)-1H-indazole-5-carboxylic acid;N-hydroxy-N'-phenyl-5-(piperidine-1-carbonyl)-1H-indazole-3-carboximidamide;5-nitro-1H-indazol-3-amine is Nc1n[nH]c2ccc([N+](=O)[O-])cc12.O=C(O)c1ccc2[nH]nc(/C(=N/c3ccccc3)NO)c2c1.O=C(c1ccc2[nH]nc(/C(=N/c3ccccc3)NO)c2c1)N1CCCCC1.
What is the InChIKey of 3-(N-hydroxy-N'-phenylcarbamimidoyl)-1H-indazole-5-carboxylic acid;N-hydroxy-N'-phenyl-5-(piperidine-1-carbonyl)-1H-indazole-3-carboximidamide;5-nitro-1H-indazol-3-amine?
The InChIKey is SIGIVPIIVZJUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2.C15H12N4O3.C7H6N4O2/c26-20(25-11-5-2-6-12-25)14-9-10-17-16(13-14)18(23-22-17)19(24-27)21-15-7-3-1-4-8-15;20-15(21)9-6-7-12-11(8-9)13(18-17-12)14(19-22)16-10-4-2-1-3-5-10;8-7-5-3-4(11(12)13)1-2-6(5)9-10-7/h1,3-4,7-10,13,27H,2,5-6,11-12H2,(H,21,24)(H,22,23);1-8,22H,(H,16,19)(H,17,18)(H,20,21);1-3H,(H3,8,9,10).
What are the key properties of 3-(N-hydroxy-N'-phenylcarbamimidoyl)-1H-indazole-5-carboxylic acid;N-hydroxy-N'-phenyl-5-(piperidine-1-carbonyl)-1H-indazole-3-carboximidamide;5-nitro-1H-indazol-3-amine?
3-(N-hydroxy-N'-phenylcarbamimidoyl)-1H-indazole-5-carboxylic acid;N-hydroxy-N'-phenyl-5-(piperidine-1-carbonyl)-1H-indazole-3-carboximidamide;5-nitro-1H-indazol-3-amine has a molecular weight of 837.86 g/mol, XLogP of 6.62, 7 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-hydroxy-N'-phenylcarbamimidoyl)-1H-indazole-5-carboxylic acid;N-hydroxy-N'-phenyl-5-(piperidine-1-carbonyl)-1H-indazole-3-carboximidamide;5-nitro-1H-indazol-3-amine is sourced from PubChem (CID 160842860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).