N-[(1-methylpyrazol-3-yl)methyl]-3-nitroquinolin-4-amine

C14H13N5O2 — CID 103964134

IUPACN-[(1-methylpyrazol-3-yl)methyl]-3-nitroquinolin-4-amine
SMILESCn1ccc(CNc2c([N+](=O)[O-])cnc3ccccc23)n1
InChIInChI=1S/C14H13N5O2/c1-18-7-6-10(17-18)8-16-14-11-4-2-3-5-12(11)15-9-13(14)19(20)21/h2-7,9H,8H2,1H3,(H,15,16)
InChIKeyMMCJMBNKRRMNCF-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.49
Rot. Bonds4

About N-[(1-methylpyrazol-3-yl)methyl]-3-nitroquinolin-4-amine

N-[(1-methylpyrazol-3-yl)methyl]-3-nitroquinolin-4-amine (PubChem CID 103964134) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is N-[(1-methylpyrazol-3-yl)methyl]-3-nitroquinolin-4-amine.

Molecular Properties

Compound NameN-[(1-methylpyrazol-3-yl)methyl]-3-nitroquinolin-4-amine
PubChem CID103964134
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC NameN-[(1-methylpyrazol-3-yl)methyl]-3-nitroquinolin-4-amine
SMILESCn1ccc(CNc2c([N+](=O)[O-])cnc3ccccc23)n1
InChIInChI=1S/C14H13N5O2/c1-18-7-6-10(17-18)8-16-14-11-4-2-3-5-12(11)15-9-13(14)19(20)21/h2-7,9H,8H2,1H3,(H,15,16)
InChIKeyMMCJMBNKRRMNCF-UHFFFAOYSA-N
XLogP2.49
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol
CID 171398102
3-nitro-N-(2-pyrrolidin-1-ylethyl)quinolin-4-amine
CID 103964055
N-(2-methoxy-2-methylpropyl)-3-nitroquinolin-4-amine
CID 104762572
N-(3-methylpentan-3-yl)-3-nitroquinolin-4-amine
CID 106329770
N-(2-bromoprop-2-enyl)-3-nitroquinolin-4-amine
CID 113465098
2-methyl-2-N-(3-nitroquinolin-4-yl)propane-1,2-diamine
CID 68820625
N-[[4-(methoxymethoxy)-3-methylphenyl]methyl]-3-nitroquinolin-4-amine
CID 150249163
3-[(3-nitroquinolin-4-yl)amino]propanamide
CID 103963977
5-[(3-nitroquinolin-4-yl)amino]pentan-2-ol
CID 106128996
N-(3-nitroquinolin-4-yl)methanesulfinamide
CID 164871225
2-[(3-nitroquinolin-4-yl)amino]propan-1-ol
CID 14700381
N-(2-methylpentan-3-yl)-3-nitroquinolin-4-amine
CID 103964023

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrazol-3-yl)methyl]-3-nitroquinolin-4-amine?
The IUPAC name of N-[(1-methylpyrazol-3-yl)methyl]-3-nitroquinolin-4-amine (CID 103964134) is N-[(1-methylpyrazol-3-yl)methyl]-3-nitroquinolin-4-amine.
What is the SMILES notation for N-[(1-methylpyrazol-3-yl)methyl]-3-nitroquinolin-4-amine?
The canonical SMILES for N-[(1-methylpyrazol-3-yl)methyl]-3-nitroquinolin-4-amine is Cn1ccc(CNc2c([N+](=O)[O-])cnc3ccccc23)n1.
What is the InChIKey of N-[(1-methylpyrazol-3-yl)methyl]-3-nitroquinolin-4-amine?
The InChIKey is MMCJMBNKRRMNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-18-7-6-10(17-18)8-16-14-11-4-2-3-5-12(11)15-9-13(14)19(20)21/h2-7,9H,8H2,1H3,(H,15,16).
What are the key properties of N-[(1-methylpyrazol-3-yl)methyl]-3-nitroquinolin-4-amine?
N-[(1-methylpyrazol-3-yl)methyl]-3-nitroquinolin-4-amine has a molecular weight of 283.29 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrazol-3-yl)methyl]-3-nitroquinolin-4-amine is sourced from PubChem (CID 103964134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).