[1-(2,7-dimethyl-5-nitroindazol-4-yl)pyrrolidin-3-yl]carbamic acid

C14H17N5O4 — CID 139413919

IUPAC[1-(2,7-dimethyl-5-nitroindazol-4-yl)pyrrolidin-3-yl]carbamic acid
SMILESCc1cc([N+](=O)[O-])c(N2CCC(NC(=O)O)C2)c2cn(C)nc12
InChIInChI=1S/C14H17N5O4/c1-8-5-11(19(22)23)13(10-7-17(2)16-12(8)10)18-4-3-9(6-18)15-14(20)21/h5,7,9,15H,3-4,6H2,1-2H3,(H,20,21)
InChIKeyDLUQWJKHXOIBDN-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.64
Rot. Bonds3

About [1-(2,7-dimethyl-5-nitroindazol-4-yl)pyrrolidin-3-yl]carbamic acid

[1-(2,7-dimethyl-5-nitroindazol-4-yl)pyrrolidin-3-yl]carbamic acid (PubChem CID 139413919) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is [1-(2,7-dimethyl-5-nitroindazol-4-yl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-(2,7-dimethyl-5-nitroindazol-4-yl)pyrrolidin-3-yl]carbamic acid
PubChem CID139413919
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC Name[1-(2,7-dimethyl-5-nitroindazol-4-yl)pyrrolidin-3-yl]carbamic acid
SMILESCc1cc([N+](=O)[O-])c(N2CCC(NC(=O)O)C2)c2cn(C)nc12
InChIInChI=1S/C14H17N5O4/c1-8-5-11(19(22)23)13(10-7-17(2)16-12(8)10)18-4-3-9(6-18)15-14(20)21/h5,7,9,15H,3-4,6H2,1-2H3,(H,20,21)
InChIKeyDLUQWJKHXOIBDN-UHFFFAOYSA-N
XLogP1.64
TPSA113.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.64
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

[1-[5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-2,7-dimethylindazol-4-yl]pyrrolidin-3-yl]carbamic acid
CID 139413960
[1-(3-amino-5-methyl-4-nitrophenyl)piperidin-4-yl]carbamic acid
CID 22021192
(1S,4S)-5-(7-fluoro-2-methyl-5-nitroindazol-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 139414089
[6-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
CID 89456974
[1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 69046948
methyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-3-carboxylate
CID 103080510
N-(4,5-dimethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine
CID 55142177
[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamic acid
CID 135345504
[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]carbamic acid
CID 129161486
tert-butyl N-[(3R)-1-(7-iodo-1-methyl-5-nitroindazol-4-yl)piperidin-3-yl]carbamate
CID 139414046
[(4S,5S)-5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
CID 89456612
[1-(4-amino-1-methylpyrazol-5-yl)pyrrolidin-3-yl]carbamic acid
CID 67456245

Frequently Asked Questions

What is the IUPAC name of [1-(2,7-dimethyl-5-nitroindazol-4-yl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-(2,7-dimethyl-5-nitroindazol-4-yl)pyrrolidin-3-yl]carbamic acid (CID 139413919) is [1-(2,7-dimethyl-5-nitroindazol-4-yl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [1-(2,7-dimethyl-5-nitroindazol-4-yl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [1-(2,7-dimethyl-5-nitroindazol-4-yl)pyrrolidin-3-yl]carbamic acid is Cc1cc([N+](=O)[O-])c(N2CCC(NC(=O)O)C2)c2cn(C)nc12.
What is the InChIKey of [1-(2,7-dimethyl-5-nitroindazol-4-yl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is DLUQWJKHXOIBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4/c1-8-5-11(19(22)23)13(10-7-17(2)16-12(8)10)18-4-3-9(6-18)15-14(20)21/h5,7,9,15H,3-4,6H2,1-2H3,(H,20,21).
What are the key properties of [1-(2,7-dimethyl-5-nitroindazol-4-yl)pyrrolidin-3-yl]carbamic acid?
[1-(2,7-dimethyl-5-nitroindazol-4-yl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 319.32 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,7-dimethyl-5-nitroindazol-4-yl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 139413919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).