3-ethyl-N-[(4-imidazol-1-ylphenyl)methyl]-1-methyl-4-nitropyrazol-5-amine

C16H18N6O2 — CID 133441516

IUPAC3-ethyl-N-[(4-imidazol-1-ylphenyl)methyl]-1-methyl-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NCc2ccc(-n3ccnc3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N6O2/c1-3-14-15(22(23)24)16(20(2)19-14)18-10-12-4-6-13(7-5-12)21-9-8-17-11-21/h4-9,11,18H,3,10H2,1-2H3
InChIKeyBNHJLFNWSAXVRN-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.69
Rot. Bonds6

About 3-ethyl-N-[(4-imidazol-1-ylphenyl)methyl]-1-methyl-4-nitropyrazol-5-amine

3-ethyl-N-[(4-imidazol-1-ylphenyl)methyl]-1-methyl-4-nitropyrazol-5-amine (PubChem CID 133441516) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 3-ethyl-N-[(4-imidazol-1-ylphenyl)methyl]-1-methyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name3-ethyl-N-[(4-imidazol-1-ylphenyl)methyl]-1-methyl-4-nitropyrazol-5-amine
PubChem CID133441516
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name3-ethyl-N-[(4-imidazol-1-ylphenyl)methyl]-1-methyl-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NCc2ccc(-n3ccnc3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N6O2/c1-3-14-15(22(23)24)16(20(2)19-14)18-10-12-4-6-13(7-5-12)21-9-8-17-11-21/h4-9,11,18H,3,10H2,1-2H3
InChIKeyBNHJLFNWSAXVRN-UHFFFAOYSA-N
XLogP2.69
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
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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Related Compounds

N-benzyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66016746
3-ethyl-1-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitropyrazol-5-amine
CID 133440571
4-[2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol
CID 66015387
3-ethyl-1-methyl-N-[(3-methyl-4-pyridinyl)methyl]-4-nitropyrazol-5-amine
CID 114701038
4-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]-N,N-dimethylpyridin-2-amine
CID 133440965
N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 133441293
3-[(4-imidazol-1-ylphenyl)methylamino]-2-nitrobenzenesulfonamide
CID 133454757
3-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methyl-4-nitropyrazol-5-amine
CID 133441220
3-ethyl-1-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]-4-nitropyrazol-5-amine
CID 104626425
3-ethyl-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-methyl-4-nitropyrazol-5-amine
CID 133441121
1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine
CID 43533042
3-ethyl-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-methyl-4-nitropyrazol-5-amine
CID 133445796

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(4-imidazol-1-ylphenyl)methyl]-1-methyl-4-nitropyrazol-5-amine?
The IUPAC name of 3-ethyl-N-[(4-imidazol-1-ylphenyl)methyl]-1-methyl-4-nitropyrazol-5-amine (CID 133441516) is 3-ethyl-N-[(4-imidazol-1-ylphenyl)methyl]-1-methyl-4-nitropyrazol-5-amine.
What is the SMILES notation for 3-ethyl-N-[(4-imidazol-1-ylphenyl)methyl]-1-methyl-4-nitropyrazol-5-amine?
The canonical SMILES for 3-ethyl-N-[(4-imidazol-1-ylphenyl)methyl]-1-methyl-4-nitropyrazol-5-amine is CCc1nn(C)c(NCc2ccc(-n3ccnc3)cc2)c1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-N-[(4-imidazol-1-ylphenyl)methyl]-1-methyl-4-nitropyrazol-5-amine?
The InChIKey is BNHJLFNWSAXVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2/c1-3-14-15(22(23)24)16(20(2)19-14)18-10-12-4-6-13(7-5-12)21-9-8-17-11-21/h4-9,11,18H,3,10H2,1-2H3.
What are the key properties of 3-ethyl-N-[(4-imidazol-1-ylphenyl)methyl]-1-methyl-4-nitropyrazol-5-amine?
3-ethyl-N-[(4-imidazol-1-ylphenyl)methyl]-1-methyl-4-nitropyrazol-5-amine has a molecular weight of 326.36 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(4-imidazol-1-ylphenyl)methyl]-1-methyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 133441516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).