methyl 2-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]pentanoate

C15H18N4O5 — CID 60582343

IUPACmethyl 2-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]pentanoate
SMILESCCCC(C)(NC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12)C(=O)OC
InChIInChI=1S/C15H18N4O5/c1-4-7-15(2,14(21)24-3)16-13(20)12-10-8-9(19(22)23)5-6-11(10)17-18-12/h5-6,8H,4,7H2,1-3H3,(H,16,20)(H,17,18)
InChIKeyPZACXNJTZRRBDN-UHFFFAOYSA-N
MW334.33 g/mol
LogP1.93
Rot. Bonds6

About methyl 2-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]pentanoate

methyl 2-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]pentanoate (PubChem CID 60582343) has the molecular formula C15H18N4O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is methyl 2-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]pentanoate
PubChem CID60582343
Molecular FormulaC15H18N4O5
Molecular Weight334.33 g/mol
Exact Mass334.13
IUPAC Namemethyl 2-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]pentanoate
SMILESCCCC(C)(NC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12)C(=O)OC
InChIInChI=1S/C15H18N4O5/c1-4-7-15(2,14(21)24-3)16-13(20)12-10-8-9(19(22)23)5-6-11(10)17-18-12/h5-6,8H,4,7H2,1-3H3,(H,16,20)(H,17,18)
InChIKeyPZACXNJTZRRBDN-UHFFFAOYSA-N
XLogP1.93
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.93
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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Related Compounds

methyl 2-methyl-2-[(2-methyl-5-nitrobenzoyl)amino]pentanoate
CID 60565492
N-[2-[(R)-tert-butylsulfinyl]ethyl]-5-nitro-1H-indazole-3-carboxamide
CID 95767269
N-(4-hydroxy-2,2-dimethylpentyl)-5-nitro-1H-indazole-3-carboxamide
CID 111480035
N-[2-[(S)-tert-butylsulfinyl]ethyl]-5-nitro-1H-indazole-3-carboxamide
CID 95767268
N-(1-hydroxypropan-2-yl)-5-nitro-1H-indazole-3-carboxamide
CID 78856338
N-(3-hydroxybutyl)-5-nitro-1H-indazole-3-carboxamide
CID 111429041
5-nitro-N-[(2S)-2-phenylpropyl]-1H-indazole-3-carboxamide
CID 35411829
N-[(2S)-1-aminopropan-2-yl]-5-nitro-1H-indazole-3-carboxamide;hydrochloride
CID 120504848
N-(3-aminobutyl)-5-nitro-1H-indazole-3-carboxamide
CID 119495670
methyl 2-methyl-2-(2-methyl-4-nitroanilino)pentanoate
CID 62004558
(2R)-3-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]butanoic acid
CID 119368722
5-nitro-N-(4-propan-2-yloxyphenyl)-1H-indazole-3-carboxamide
CID 60516598

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]pentanoate?
The IUPAC name of methyl 2-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]pentanoate (CID 60582343) is methyl 2-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]pentanoate.
What is the SMILES notation for methyl 2-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]pentanoate?
The canonical SMILES for methyl 2-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]pentanoate is CCCC(C)(NC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]pentanoate?
The InChIKey is PZACXNJTZRRBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5/c1-4-7-15(2,14(21)24-3)16-13(20)12-10-8-9(19(22)23)5-6-11(10)17-18-12/h5-6,8H,4,7H2,1-3H3,(H,16,20)(H,17,18).
What are the key properties of methyl 2-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]pentanoate?
methyl 2-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]pentanoate has a molecular weight of 334.33 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]pentanoate is sourced from PubChem (CID 60582343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).