N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitro-1H-indazole-3-carboxamide

C21H23N5O4 — CID 39460092

IUPACN-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitro-1H-indazole-3-carboxamide
SMILESCc1ccc([C@@H](CN2CCOCC2)NC(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C21H23N5O4/c1-14-2-4-15(5-3-14)19(13-25-8-10-30-11-9-25)22-21(27)20-17-12-16(26(28)29)6-7-18(17)23-24-20/h2-7,12,19H,8-11,13H2,1H3,(H,22,27)(H,23,24)/t19-/m1/s1
InChIKeyLIEMATUOCHRIIZ-LJQANCHMSA-N
MW409.45 g/mol
LogP2.58
Rot. Bonds6

About N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitro-1H-indazole-3-carboxamide

N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitro-1H-indazole-3-carboxamide (PubChem CID 39460092) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitro-1H-indazole-3-carboxamide
PubChem CID39460092
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC NameN-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitro-1H-indazole-3-carboxamide
SMILESCc1ccc([C@@H](CN2CCOCC2)NC(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C21H23N5O4/c1-14-2-4-15(5-3-14)19(13-25-8-10-30-11-9-25)22-21(27)20-17-12-16(26(28)29)6-7-18(17)23-24-20/h2-7,12,19H,8-11,13H2,1H3,(H,22,27)(H,23,24)/t19-/m1/s1
InChIKeyLIEMATUOCHRIIZ-LJQANCHMSA-N
XLogP2.58
TPSA113.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitro-1H-indazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitro-1H-indazole-3-carboxamide (CID 39460092) is N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitro-1H-indazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitro-1H-indazole-3-carboxamide is Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)cc1.
What is the InChIKey of N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitro-1H-indazole-3-carboxamide?
The InChIKey is LIEMATUOCHRIIZ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-14-2-4-15(5-3-14)19(13-25-8-10-30-11-9-25)22-21(27)20-17-12-16(26(28)29)6-7-18(17)23-24-20/h2-7,12,19H,8-11,13H2,1H3,(H,22,27)(H,23,24)/t19-/m1/s1.
What are the key properties of N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitro-1H-indazole-3-carboxamide?
N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitro-1H-indazole-3-carboxamide has a molecular weight of 409.45 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitro-1H-indazole-3-carboxamide is sourced from PubChem (CID 39460092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).