N,N-bis[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine

C22H17Cl2N5O4 — CID 59778769

IUPACN,N-bis[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine
SMILESCn1cc2cc(N(Cc3ccc(Cl)cc3[N+](=O)[O-])Cc3ccc(Cl)cc3[N+](=O)[O-])ccc2n1
InChIInChI=1S/C22H17Cl2N5O4/c1-26-11-16-8-19(6-7-20(16)25-26)27(12-14-2-4-17(23)9-21(14)28(30)31)13-15-3-5-18(24)10-22(15)29(32)33/h2-11H,12-13H2,1H3
InChIKeyZNXBLMIXXQYJNF-UHFFFAOYSA-N
MW486.32 g/mol
LogP5.90
Rot. Bonds7

About N,N-bis[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine

N,N-bis[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine (PubChem CID 59778769) has the molecular formula C22H17Cl2N5O4 and a molecular weight of 486.32 g/mol. Its IUPAC name is N,N-bis[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine.

Molecular Properties

Compound NameN,N-bis[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine
PubChem CID59778769
Molecular FormulaC22H17Cl2N5O4
Molecular Weight486.32 g/mol
Exact Mass485.07
IUPAC NameN,N-bis[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine
SMILESCn1cc2cc(N(Cc3ccc(Cl)cc3[N+](=O)[O-])Cc3ccc(Cl)cc3[N+](=O)[O-])ccc2n1
InChIInChI=1S/C22H17Cl2N5O4/c1-26-11-16-8-19(6-7-20(16)25-26)27(12-14-2-4-17(23)9-21(14)28(30)31)13-15-3-5-18(24)10-22(15)29(32)33/h2-11H,12-13H2,1H3
InChIKeyZNXBLMIXXQYJNF-UHFFFAOYSA-N
XLogP5.90
TPSA107.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.32
LogP ≤ 55.90
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N,N-bis[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine?
The IUPAC name of N,N-bis[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine (CID 59778769) is N,N-bis[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine.
What is the SMILES notation for N,N-bis[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine?
The canonical SMILES for N,N-bis[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine is Cn1cc2cc(N(Cc3ccc(Cl)cc3[N+](=O)[O-])Cc3ccc(Cl)cc3[N+](=O)[O-])ccc2n1.
What is the InChIKey of N,N-bis[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine?
The InChIKey is ZNXBLMIXXQYJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N5O4/c1-26-11-16-8-19(6-7-20(16)25-26)27(12-14-2-4-17(23)9-21(14)28(30)31)13-15-3-5-18(24)10-22(15)29(32)33/h2-11H,12-13H2,1H3.
What are the key properties of N,N-bis[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine?
N,N-bis[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine has a molecular weight of 486.32 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine is sourced from PubChem (CID 59778769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).