N-[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine;2-methyl-N-[(2-nitrophenyl)methyl]indazol-5-amine

C30H27ClN8O4 — CID 160639694

IUPACN-[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine;2-methyl-N-[(2-nitrophenyl)methyl]indazol-5-amine
SMILESCn1cc2cc(NCc3ccc(Cl)cc3[N+](=O)[O-])ccc2n1.Cn1cc2cc(NCc3ccccc3[N+](=O)[O-])ccc2n1
InChIInChI=1S/C15H13ClN4O2.C15H14N4O2/c1-19-9-11-6-13(4-5-14(11)18-19)17-8-10-2-3-12(16)7-15(10)20(21)22;1-18-10-12-8-13(6-7-14(12)17-18)16-9-11-4-2-3-5-15(11)19(20)21/h2-7,9,17H,8H2,1H3;2-8,10,16H,9H2,1H3
InChIKeyRIZYHNJPDIBZSW-UHFFFAOYSA-N
MW599.05 g/mol
LogP6.84
Rot. Bonds8

About N-[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine;2-methyl-N-[(2-nitrophenyl)methyl]indazol-5-amine

N-[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine;2-methyl-N-[(2-nitrophenyl)methyl]indazol-5-amine (PubChem CID 160639694) has the molecular formula C30H27ClN8O4 and a molecular weight of 599.05 g/mol. Its IUPAC name is N-[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine;2-methyl-N-[(2-nitrophenyl)methyl]indazol-5-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine;2-methyl-N-[(2-nitrophenyl)methyl]indazol-5-amine
PubChem CID160639694
Molecular FormulaC30H27ClN8O4
Molecular Weight599.05 g/mol
Exact Mass598.18
IUPAC NameN-[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine;2-methyl-N-[(2-nitrophenyl)methyl]indazol-5-amine
SMILESCn1cc2cc(NCc3ccc(Cl)cc3[N+](=O)[O-])ccc2n1.Cn1cc2cc(NCc3ccccc3[N+](=O)[O-])ccc2n1
InChIInChI=1S/C15H13ClN4O2.C15H14N4O2/c1-19-9-11-6-13(4-5-14(11)18-19)17-8-10-2-3-12(16)7-15(10)20(21)22;1-18-10-12-8-13(6-7-14(12)17-18)16-9-11-4-2-3-5-15(11)19(20)21/h2-7,9,17H,8H2,1H3;2-8,10,16H,9H2,1H3
InChIKeyRIZYHNJPDIBZSW-UHFFFAOYSA-N
XLogP6.84
TPSA145.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.05
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

5-Nitro-1-[2-[2-(5-nitroindazol-1-yl)ethyldiselanyl]ethyl]indazole
CID 172447284
CID 139048397
CID 139048397
5-Nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazol-5-amine
CID 158377507
5-Nitro-2-[4-(trifluoromethyl)phenyl]indazole;2-[4-(trifluoromethyl)phenyl]indazol-5-amine
CID 161087542
1-(4-Chlorobenzyl)-6-methyl-5-nitro-1H-indazole
CID 46935409
6-Chloro-2-[(4-chlorophenyl)methyl]-5-nitroindazole
CID 59148050
2-[(4-Chlorophenyl)methyl]-6-methyl-5-nitroindazole
CID 59148055
6-Chloro-1-(4-chlorobenzyl)-5-nitro-1H-indazole
CID 59148100
N-[(4-chlorophenyl)methyl]-2-methylindazol-5-amine
CID 59514041
N,N-bis[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine
CID 59514219
N-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine
CID 59514284
N,N-bis[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine
CID 59778769

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine;2-methyl-N-[(2-nitrophenyl)methyl]indazol-5-amine?
The IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine;2-methyl-N-[(2-nitrophenyl)methyl]indazol-5-amine (CID 160639694) is N-[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine;2-methyl-N-[(2-nitrophenyl)methyl]indazol-5-amine.
What is the SMILES notation for N-[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine;2-methyl-N-[(2-nitrophenyl)methyl]indazol-5-amine?
The canonical SMILES for N-[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine;2-methyl-N-[(2-nitrophenyl)methyl]indazol-5-amine is Cn1cc2cc(NCc3ccc(Cl)cc3[N+](=O)[O-])ccc2n1.Cn1cc2cc(NCc3ccccc3[N+](=O)[O-])ccc2n1.
What is the InChIKey of N-[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine;2-methyl-N-[(2-nitrophenyl)methyl]indazol-5-amine?
The InChIKey is RIZYHNJPDIBZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2.C15H14N4O2/c1-19-9-11-6-13(4-5-14(11)18-19)17-8-10-2-3-12(16)7-15(10)20(21)22;1-18-10-12-8-13(6-7-14(12)17-18)16-9-11-4-2-3-5-15(11)19(20)21/h2-7,9,17H,8H2,1H3;2-8,10,16H,9H2,1H3.
What are the key properties of N-[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine;2-methyl-N-[(2-nitrophenyl)methyl]indazol-5-amine?
N-[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine;2-methyl-N-[(2-nitrophenyl)methyl]indazol-5-amine has a molecular weight of 599.05 g/mol, XLogP of 6.84, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine;2-methyl-N-[(2-nitrophenyl)methyl]indazol-5-amine is sourced from PubChem (CID 160639694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).