(1S,4S)-5-(7-fluoro-2-methyl-5-nitroindazol-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C14H14FN5O4 — CID 139414089

IUPAC(1S,4S)-5-(7-fluoro-2-methyl-5-nitroindazol-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCn1cc2c(N3C[C@@H]4C[C@H]3CN4C(=O)O)c([N+](=O)[O-])cc(F)c2n1
InChIInChI=1S/C14H14FN5O4/c1-17-6-9-12(16-17)10(15)3-11(20(23)24)13(9)18-4-8-2-7(18)5-19(8)14(21)22/h3,6-8H,2,4-5H2,1H3,(H,21,22)/t7-,8-/m0/s1
InChIKeyYHRQJVOHKZJCRD-YUMQZZPRSA-N
MW335.30 g/mol
LogP1.56
Rot. Bonds2

About (1S,4S)-5-(7-fluoro-2-methyl-5-nitroindazol-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4S)-5-(7-fluoro-2-methyl-5-nitroindazol-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 139414089) has the molecular formula C14H14FN5O4 and a molecular weight of 335.30 g/mol. Its IUPAC name is (1S,4S)-5-(7-fluoro-2-methyl-5-nitroindazol-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-5-(7-fluoro-2-methyl-5-nitroindazol-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID139414089
Molecular FormulaC14H14FN5O4
Molecular Weight335.30 g/mol
Exact Mass335.10
IUPAC Name(1S,4S)-5-(7-fluoro-2-methyl-5-nitroindazol-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCn1cc2c(N3C[C@@H]4C[C@H]3CN4C(=O)O)c([N+](=O)[O-])cc(F)c2n1
InChIInChI=1S/C14H14FN5O4/c1-17-6-9-12(16-17)10(15)3-11(20(23)24)13(9)18-4-8-2-7(18)5-19(8)14(21)22/h3,6-8H,2,4-5H2,1H3,(H,21,22)/t7-,8-/m0/s1
InChIKeyYHRQJVOHKZJCRD-YUMQZZPRSA-N
XLogP1.56
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
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

(1R,4R)-5-(4-fluoro-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 155172861
[1-(2,7-dimethyl-5-nitroindazol-4-yl)pyrrolidin-3-yl]carbamic acid
CID 139413919
(4R)-5-(6-nitro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 67513573
(1S,4S)-5-(3-methyl-1,2-thiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 69289106
(1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 150104051
(1S,4S)-5-(4-acetylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 66877927
(4S)-5-(6-chloro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 57065167
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline
CID 103591846
2-azabicyclo[2.2.1]heptan-2-yl-(2,5-difluoro-4-nitrophenyl)methanone
CID 115736182
(1R,5R)-6-(7-bromo-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 174191485
2-fluoro-4-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid
CID 116792576
acetic acid;1,2,4-trifluoro-5-nitrobenzene
CID 174830046

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-(7-fluoro-2-methyl-5-nitroindazol-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4S)-5-(7-fluoro-2-methyl-5-nitroindazol-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 139414089) is (1S,4S)-5-(7-fluoro-2-methyl-5-nitroindazol-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4S)-5-(7-fluoro-2-methyl-5-nitroindazol-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4S)-5-(7-fluoro-2-methyl-5-nitroindazol-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is Cn1cc2c(N3C[C@@H]4C[C@H]3CN4C(=O)O)c([N+](=O)[O-])cc(F)c2n1.
What is the InChIKey of (1S,4S)-5-(7-fluoro-2-methyl-5-nitroindazol-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is YHRQJVOHKZJCRD-YUMQZZPRSA-N. The full InChI is InChI=1S/C14H14FN5O4/c1-17-6-9-12(16-17)10(15)3-11(20(23)24)13(9)18-4-8-2-7(18)5-19(8)14(21)22/h3,6-8H,2,4-5H2,1H3,(H,21,22)/t7-,8-/m0/s1.
What are the key properties of (1S,4S)-5-(7-fluoro-2-methyl-5-nitroindazol-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4S)-5-(7-fluoro-2-methyl-5-nitroindazol-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 335.30 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-(7-fluoro-2-methyl-5-nitroindazol-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 139414089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).