5-(2,6-difluoro-4-nitroanilino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

C14H17F2N5O3 — CID 133406970

IUPAC5-(2,6-difluoro-4-nitroanilino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESNC(=O)C1NNC2CCC(Nc3c(F)cc([N+](=O)[O-])cc3F)CC21
InChIInChI=1S/C14H17F2N5O3/c15-9-4-7(21(23)24)5-10(16)13(9)18-6-1-2-11-8(3-6)12(14(17)22)20-19-11/h4-6,8,11-12,18-20H,1-3H2,(H2,17,22)
InChIKeyBZTGIQPNCVCZDH-UHFFFAOYSA-N
MW341.32 g/mol
LogP0.78
Rot. Bonds4

About 5-(2,6-difluoro-4-nitroanilino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

5-(2,6-difluoro-4-nitroanilino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 133406970) has the molecular formula C14H17F2N5O3 and a molecular weight of 341.32 g/mol. Its IUPAC name is 5-(2,6-difluoro-4-nitroanilino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-(2,6-difluoro-4-nitroanilino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID133406970
Molecular FormulaC14H17F2N5O3
Molecular Weight341.32 g/mol
Exact Mass341.13
IUPAC Name5-(2,6-difluoro-4-nitroanilino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESNC(=O)C1NNC2CCC(Nc3c(F)cc([N+](=O)[O-])cc3F)CC21
InChIInChI=1S/C14H17F2N5O3/c15-9-4-7(21(23)24)5-10(16)13(9)18-6-1-2-11-8(3-6)12(14(17)22)20-19-11/h4-6,8,11-12,18-20H,1-3H2,(H2,17,22)
InChIKeyBZTGIQPNCVCZDH-UHFFFAOYSA-N
XLogP0.78
TPSA122.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 50.78
H-Bond Donors ≤ 54
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

2,6-difluoro-N-(3-methylcyclobutyl)-4-nitroaniline
CID 103828704
2,6-difluoro-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline
CID 103828636
N-(3-ethoxycyclobutyl)-2,6-difluoro-4-nitroaniline
CID 102609234
N-cyclopropyl-4-(2,6-difluoro-4-nitroanilino)butanamide
CID 86780542
3-N-(2-fluoro-4-nitrophenyl)cyclopentane-1,3-diamine
CID 79461374
N-(2-cyclopropylpropan-2-yl)-2,6-difluoro-4-nitroaniline
CID 103828666
N-(2,6-difluoro-4-nitrophenyl)-2-methyloxolan-3-amine
CID 103873049
2-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 103828663
2-fluoro-N-(3-methylcyclopentyl)-5-nitroaniline
CID 64501710
2-(2,6-difluoro-4-nitroanilino)-2-(4-fluorophenyl)acetamide
CID 122143004
1-(2,6-difluoro-4-nitroanilino)cyclopropane-1-carboxylic acid
CID 114048043
4-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130583

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluoro-4-nitroanilino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The IUPAC name of 5-(2,6-difluoro-4-nitroanilino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 133406970) is 5-(2,6-difluoro-4-nitroanilino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-(2,6-difluoro-4-nitroanilino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The canonical SMILES for 5-(2,6-difluoro-4-nitroanilino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is NC(=O)C1NNC2CCC(Nc3c(F)cc([N+](=O)[O-])cc3F)CC21.
What is the InChIKey of 5-(2,6-difluoro-4-nitroanilino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is BZTGIQPNCVCZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N5O3/c15-9-4-7(21(23)24)5-10(16)13(9)18-6-1-2-11-8(3-6)12(14(17)22)20-19-11/h4-6,8,11-12,18-20H,1-3H2,(H2,17,22).
What are the key properties of 5-(2,6-difluoro-4-nitroanilino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
5-(2,6-difluoro-4-nitroanilino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 341.32 g/mol, XLogP of 0.78, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluoro-4-nitroanilino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 133406970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).