1-[(4-chlorophenyl)methyl]-5-nitro-2,3-dihydroindazole

C14H12ClN3O2 — CID 141136948

IUPAC1-[(4-chlorophenyl)methyl]-5-nitro-2,3-dihydroindazole
SMILESO=[N+]([O-])c1ccc2c(c1)CNN2Cc1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN3O2/c15-12-3-1-10(2-4-12)9-17-14-6-5-13(18(19)20)7-11(14)8-16-17/h1-7,16H,8-9H2
InChIKeyFMCOKSIDXDAKHX-UHFFFAOYSA-N
MW289.72 g/mol
LogP3.27
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-5-nitro-2,3-dihydroindazole

1-[(4-chlorophenyl)methyl]-5-nitro-2,3-dihydroindazole (PubChem CID 141136948) has the molecular formula C14H12ClN3O2 and a molecular weight of 289.72 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5-nitro-2,3-dihydroindazole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-5-nitro-2,3-dihydroindazole
PubChem CID141136948
Molecular FormulaC14H12ClN3O2
Molecular Weight289.72 g/mol
Exact Mass289.06
IUPAC Name1-[(4-chlorophenyl)methyl]-5-nitro-2,3-dihydroindazole
SMILESO=[N+]([O-])c1ccc2c(c1)CNN2Cc1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN3O2/c15-12-3-1-10(2-4-12)9-17-14-6-5-13(18(19)20)7-11(14)8-16-17/h1-7,16H,8-9H2
InChIKeyFMCOKSIDXDAKHX-UHFFFAOYSA-N
XLogP3.27
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-benzyl-6-nitro-3,4-dihydroquinazolin-2-one
CID 170748618
2-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-5-nitrobenzonitrile
CID 7922907
1-methyl-6-nitro-2,3-dihydroindazole
CID 67278398
CID 70381437
CID 70381437
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
(4aS,5R)-3-[(4-chlorophenyl)methyl]-N-cyclopropyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897583
(4aR,5R)-3-[(4-chlorophenyl)methyl]-N-cyclopropyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98623594
(4aR,5R)-3-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728810
(4aS,9aS)-10-[(4-fluorophenyl)methyl]-7-nitro-2,3,4,4a,9,9a-hexahydro-1H-acridine
CID 132517830
6-chloro-1-[(4-nitrophenyl)methyl]indole
CID 116620550
1-chloro-4-nitrobenzene;ethane
CID 90737802
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-5-nitro-2,3-dihydroindazole?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-5-nitro-2,3-dihydroindazole (CID 141136948) is 1-[(4-chlorophenyl)methyl]-5-nitro-2,3-dihydroindazole.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5-nitro-2,3-dihydroindazole?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5-nitro-2,3-dihydroindazole is O=[N+]([O-])c1ccc2c(c1)CNN2Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5-nitro-2,3-dihydroindazole?
The InChIKey is FMCOKSIDXDAKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2/c15-12-3-1-10(2-4-12)9-17-14-6-5-13(18(19)20)7-11(14)8-16-17/h1-7,16H,8-9H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-5-nitro-2,3-dihydroindazole?
1-[(4-chlorophenyl)methyl]-5-nitro-2,3-dihydroindazole has a molecular weight of 289.72 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-5-nitro-2,3-dihydroindazole is sourced from PubChem (CID 141136948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).