N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

C18H23FN4O3 — CID 134060259

IUPACN-cyclopropyl-N-[(4-fluorophenyl)methyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESO=C(C1NNC2CCC([N+](=O)[O-])CC21)N(Cc1ccc(F)cc1)C1CC1
InChIInChI=1S/C18H23FN4O3/c19-12-3-1-11(2-4-12)10-22(13-5-6-13)18(24)17-15-9-14(23(25)26)7-8-16(15)20-21-17/h1-4,13-17,20-21H,5-10H2
InChIKeyWZDPZJAEAZEPHT-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.61
Rot. Bonds5

About N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 134060259) has the molecular formula C18H23FN4O3 and a molecular weight of 362.41 g/mol. Its IUPAC name is N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(4-fluorophenyl)methyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID134060259
Molecular FormulaC18H23FN4O3
Molecular Weight362.41 g/mol
Exact Mass362.18
IUPAC NameN-cyclopropyl-N-[(4-fluorophenyl)methyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESO=C(C1NNC2CCC([N+](=O)[O-])CC21)N(Cc1ccc(F)cc1)C1CC1
InChIInChI=1S/C18H23FN4O3/c19-12-3-1-11(2-4-12)10-22(13-5-6-13)18(24)17-15-9-14(23(25)26)7-8-16(15)20-21-17/h1-4,13-17,20-21H,5-10H2
InChIKeyWZDPZJAEAZEPHT-UHFFFAOYSA-N
XLogP1.61
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[1-(4-fluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 52975427
5-(4-fluorophenyl)-N-[4-(methylcarbamoyl)cyclohexyl]pyrazolidine-3-carboxamide
CID 52986904
N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide
CID 52987190
N-[1-(2-fluorophenyl)ethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 52989144
N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 74540860
[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]-(4-nitropyrazolidin-3-yl)methanone
CID 74707352
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]acetamide
CID 74805945
(5-Cyclopropylpyrazolidin-3-yl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 75199563
N-[(2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 75255281
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide
CID 75592105
2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 75614255
N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 76348797

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The IUPAC name of N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 134060259) is N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is O=C(C1NNC2CCC([N+](=O)[O-])CC21)N(Cc1ccc(F)cc1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is WZDPZJAEAZEPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O3/c19-12-3-1-11(2-4-12)10-22(13-5-6-13)18(24)17-15-9-14(23(25)26)7-8-16(15)20-21-17/h1-4,13-17,20-21H,5-10H2.
What are the key properties of N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 362.41 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 134060259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).