ethyl 3-oxo-4-(pentylcarbamoyl)-2H-indazole-1-carboxylate

C16H21N3O4 — CID 14898749

IUPACethyl 3-oxo-4-(pentylcarbamoyl)-2H-indazole-1-carboxylate
SMILESCCCCCNC(=O)c1cccc2c1c(=O)[nH]n2C(=O)OCC
InChIInChI=1S/C16H21N3O4/c1-3-5-6-10-17-14(20)11-8-7-9-12-13(11)15(21)18-19(12)16(22)23-4-2/h7-9H,3-6,10H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyCVNLXOOLBRYLAA-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.25
Rot. Bonds6

About ethyl 3-oxo-4-(pentylcarbamoyl)-2H-indazole-1-carboxylate

ethyl 3-oxo-4-(pentylcarbamoyl)-2H-indazole-1-carboxylate (PubChem CID 14898749) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl 3-oxo-4-(pentylcarbamoyl)-2H-indazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-4-(pentylcarbamoyl)-2H-indazole-1-carboxylate
PubChem CID14898749
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Nameethyl 3-oxo-4-(pentylcarbamoyl)-2H-indazole-1-carboxylate
SMILESCCCCCNC(=O)c1cccc2c1c(=O)[nH]n2C(=O)OCC
InChIInChI=1S/C16H21N3O4/c1-3-5-6-10-17-14(20)11-8-7-9-12-13(11)15(21)18-19(12)16(22)23-4-2/h7-9H,3-6,10H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyCVNLXOOLBRYLAA-UHFFFAOYSA-N
XLogP2.25
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-benzyl-3-oxo-4-(pentylcarbamoyl)indazole-1-carboxylate
CID 154241705
2,3-difluoro-N-pentylbenzamide
CID 62649821
8-(pentylcarbamoyl)naphthalene-1-carboxylic acid
CID 4638443
2,3-dimethyl-N-octadecylbenzamide
CID 174462915
N-decyl-2-fluoro-3-methylbenzamide
CID 81479719
N-hexyl-2-methylbenzamide
CID 3017102
2,3-diamino-N-hexadecylbenzamide
CID 68850287
2-amino-N-dodecylbenzamide
CID 54099396
N-dodecylnaphthalene-1-carboxamide
CID 4278758
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
2-(pentylcarbamoyl)benzoate
CID 7429981
4,8-bis(dodecylcarbamoyl)naphthalene-1,5-dicarboxylic acid
CID 58489306

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-(pentylcarbamoyl)-2H-indazole-1-carboxylate?
The IUPAC name of ethyl 3-oxo-4-(pentylcarbamoyl)-2H-indazole-1-carboxylate (CID 14898749) is ethyl 3-oxo-4-(pentylcarbamoyl)-2H-indazole-1-carboxylate.
What is the SMILES notation for ethyl 3-oxo-4-(pentylcarbamoyl)-2H-indazole-1-carboxylate?
The canonical SMILES for ethyl 3-oxo-4-(pentylcarbamoyl)-2H-indazole-1-carboxylate is CCCCCNC(=O)c1cccc2c1c(=O)[nH]n2C(=O)OCC.
What is the InChIKey of ethyl 3-oxo-4-(pentylcarbamoyl)-2H-indazole-1-carboxylate?
The InChIKey is CVNLXOOLBRYLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-3-5-6-10-17-14(20)11-8-7-9-12-13(11)15(21)18-19(12)16(22)23-4-2/h7-9H,3-6,10H2,1-2H3,(H,17,20)(H,18,21).
What are the key properties of ethyl 3-oxo-4-(pentylcarbamoyl)-2H-indazole-1-carboxylate?
ethyl 3-oxo-4-(pentylcarbamoyl)-2H-indazole-1-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-(pentylcarbamoyl)-2H-indazole-1-carboxylate is sourced from PubChem (CID 14898749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).