N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-nitropyridin-2-amine

C17H17N5O2 — CID 133293583

IUPACN-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-nitropyridin-2-amine
SMILESCc1cc(C)n(Cc2cccc(Nc3ccc([N+](=O)[O-])cn3)c2)n1
InChIInChI=1S/C17H17N5O2/c1-12-8-13(2)21(20-12)11-14-4-3-5-15(9-14)19-17-7-6-16(10-18-17)22(23)24/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyUIKWGWLBRHVZJM-UHFFFAOYSA-N
MW323.36 g/mol
LogP3.60
Rot. Bonds5

About N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-nitropyridin-2-amine

N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-nitropyridin-2-amine (PubChem CID 133293583) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-nitropyridin-2-amine
PubChem CID133293583
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC NameN-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-nitropyridin-2-amine
SMILESCc1cc(C)n(Cc2cccc(Nc3ccc([N+](=O)[O-])cn3)c2)n1
InChIInChI=1S/C17H17N5O2/c1-12-8-13(2)21(20-12)11-14-4-3-5-15(9-14)19-17-7-6-16(10-18-17)22(23)24/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyUIKWGWLBRHVZJM-UHFFFAOYSA-N
XLogP3.60
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.60
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

N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19515989
3-[(5-nitro-2-pyridinyl)amino]benzoic acid
CID 2858481
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565922
3-bromo-5-methyl-1-[(3-nitrophenyl)methyl]pyrazole
CID 172847975
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(5-methyl-2-pyridinyl)benzamide
CID 35324318
N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide
CID 47059253
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,5-dimethylpyrazole-4-carboxamide
CID 19474017
N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-5-nitropyridin-2-amine
CID 71852156
2-N-methyl-5-N-(5-nitro-2-pyridinyl)pyridine-2,5-diamine
CID 47235500
N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-nitropyridin-2-amine
CID 47054301
N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-5-nitropyridin-2-amine
CID 133273120
N'-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-N-ethylbutanediamide
CID 146087761

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-nitropyridin-2-amine (CID 133293583) is N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-nitropyridin-2-amine is Cc1cc(C)n(Cc2cccc(Nc3ccc([N+](=O)[O-])cn3)c2)n1.
What is the InChIKey of N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-nitropyridin-2-amine?
The InChIKey is UIKWGWLBRHVZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-12-8-13(2)21(20-12)11-14-4-3-5-15(9-14)19-17-7-6-16(10-18-17)22(23)24/h3-10H,11H2,1-2H3,(H,18,19).
What are the key properties of N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-nitropyridin-2-amine?
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-nitropyridin-2-amine has a molecular weight of 323.36 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 133293583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).