N-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine;N-[(2-nitrophenyl)methyl]-1H-indazol-5-amine

C29H25ClN8O4 — CID 161411369

IUPACN-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine;N-[(2-nitrophenyl)methyl]-1H-indazol-5-amine
SMILESCn1ncc2cc(NCc3ccc(Cl)cc3[N+](=O)[O-])ccc21.O=[N+]([O-])c1ccccc1CNc1ccc2[nH]ncc2c1
InChIInChI=1S/C15H13ClN4O2.C14H12N4O2/c1-19-14-5-4-13(6-11(14)9-18-19)17-8-10-2-3-12(16)7-15(10)20(21)22;19-18(20)14-4-2-1-3-10(14)8-15-12-5-6-13-11(7-12)9-16-17-13/h2-7,9,17H,8H2,1H3;1-7,9,15H,8H2,(H,16,17)
InChIKeyVVMYIOKEXCMWTR-UHFFFAOYSA-N
MW585.02 g/mol
LogP6.83
Rot. Bonds8

About N-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine;N-[(2-nitrophenyl)methyl]-1H-indazol-5-amine

N-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine;N-[(2-nitrophenyl)methyl]-1H-indazol-5-amine (PubChem CID 161411369) has the molecular formula C29H25ClN8O4 and a molecular weight of 585.02 g/mol. Its IUPAC name is N-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine;N-[(2-nitrophenyl)methyl]-1H-indazol-5-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine;N-[(2-nitrophenyl)methyl]-1H-indazol-5-amine
PubChem CID161411369
Molecular FormulaC29H25ClN8O4
Molecular Weight585.02 g/mol
Exact Mass584.17
IUPAC NameN-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine;N-[(2-nitrophenyl)methyl]-1H-indazol-5-amine
SMILESCn1ncc2cc(NCc3ccc(Cl)cc3[N+](=O)[O-])ccc21.O=[N+]([O-])c1ccccc1CNc1ccc2[nH]ncc2c1
InChIInChI=1S/C15H13ClN4O2.C14H12N4O2/c1-19-14-5-4-13(6-11(14)9-18-19)17-8-10-2-3-12(16)7-15(10)20(21)22;19-18(20)14-4-2-1-3-10(14)8-15-12-5-6-13-11(7-12)9-16-17-13/h2-7,9,17H,8H2,1H3;1-7,9,15H,8H2,(H,16,17)
InChIKeyVVMYIOKEXCMWTR-UHFFFAOYSA-N
XLogP6.83
TPSA156.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.02
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[(4-chloro-2-nitrophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine
CID 168296036
1-(4-chlorophenyl)-N-(1H-indazol-6-ylmethyl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 132383905
CID 139048397
CID 139048397
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
N-[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine
CID 59778801
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1H-indazol-5-amine
CID 68681328
1-Benzylindazol-5-amine;1-benzyl-5-nitroindazole
CID 70290415
2-benzyl-5-nitroindazole;5-nitro-1H-indazole
CID 88334786
5-nitro-3-(1H-pyrazol-4-yl)-1-trityl-1H-indazole
CID 136387211
N-[1-[(4-chlorophenyl)methyl]-2-ethyl-4-methylpyrrolidin-3-yl]-1H-indazol-5-amine
CID 144204252

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine;N-[(2-nitrophenyl)methyl]-1H-indazol-5-amine?
The IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine;N-[(2-nitrophenyl)methyl]-1H-indazol-5-amine (CID 161411369) is N-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine;N-[(2-nitrophenyl)methyl]-1H-indazol-5-amine.
What is the SMILES notation for N-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine;N-[(2-nitrophenyl)methyl]-1H-indazol-5-amine?
The canonical SMILES for N-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine;N-[(2-nitrophenyl)methyl]-1H-indazol-5-amine is Cn1ncc2cc(NCc3ccc(Cl)cc3[N+](=O)[O-])ccc21.O=[N+]([O-])c1ccccc1CNc1ccc2[nH]ncc2c1.
What is the InChIKey of N-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine;N-[(2-nitrophenyl)methyl]-1H-indazol-5-amine?
The InChIKey is VVMYIOKEXCMWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2.C14H12N4O2/c1-19-14-5-4-13(6-11(14)9-18-19)17-8-10-2-3-12(16)7-15(10)20(21)22;19-18(20)14-4-2-1-3-10(14)8-15-12-5-6-13-11(7-12)9-16-17-13/h2-7,9,17H,8H2,1H3;1-7,9,15H,8H2,(H,16,17).
What are the key properties of N-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine;N-[(2-nitrophenyl)methyl]-1H-indazol-5-amine?
N-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine;N-[(2-nitrophenyl)methyl]-1H-indazol-5-amine has a molecular weight of 585.02 g/mol, XLogP of 6.83, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine;N-[(2-nitrophenyl)methyl]-1H-indazol-5-amine is sourced from PubChem (CID 161411369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).