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

C19H23FN6O3 — CID 134060260

IUPACN-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCn1ccnc1C(NC(=O)C1NNC2CCC([N+](=O)[O-])CC21)c1ccc(F)cc1
InChIInChI=1S/C19H23FN6O3/c1-25-9-8-21-18(25)16(11-2-4-12(20)5-3-11)22-19(27)17-14-10-13(26(28)29)6-7-15(14)23-24-17/h2-5,8-9,13-17,23-24H,6-7,10H2,1H3,(H,22,27)
InChIKeyBLVBBPQNEBFOHP-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.06
Rot. Bonds5

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

N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 134060260) has the molecular formula C19H23FN6O3 and a molecular weight of 402.43 g/mol. Its IUPAC name is N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID134060260
Molecular FormulaC19H23FN6O3
Molecular Weight402.43 g/mol
Exact Mass402.18
IUPAC NameN-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCn1ccnc1C(NC(=O)C1NNC2CCC([N+](=O)[O-])CC21)c1ccc(F)cc1
InChIInChI=1S/C19H23FN6O3/c1-25-9-8-21-18(25)16(11-2-4-12(20)5-3-11)22-19(27)17-14-10-13(26(28)29)6-7-15(14)23-24-17/h2-5,8-9,13-17,23-24H,6-7,10H2,1H3,(H,22,27)
InChIKeyBLVBBPQNEBFOHP-UHFFFAOYSA-N
XLogP1.06
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]cyclobutanecarboxamide
CID 25341765
2-(4-fluorophenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
CID 47016416
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 51262533
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 25390628
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]cyclohexanecarboxamide
CID 25406313
(3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 39724956
N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 42924134
(E)-3-(4-chloro-3-nitrophenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 55462497
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-methylbutanamide
CID 51331957
(3R)-3-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 31359319
3,5-dichloro-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 46512997
4-amino-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
CID 26076514

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 134060260) is N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is Cn1ccnc1C(NC(=O)C1NNC2CCC([N+](=O)[O-])CC21)c1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is BLVBBPQNEBFOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6O3/c1-25-9-8-21-18(25)16(11-2-4-12(20)5-3-11)22-19(27)17-14-10-13(26(28)29)6-7-15(14)23-24-17/h2-5,8-9,13-17,23-24H,6-7,10H2,1H3,(H,22,27).
What are the key properties of N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 402.43 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 134060260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).