N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine

C15H20FN5O2 — CID 133441293

IUPACN-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NCc2ccc(N(C)C)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C15H20FN5O2/c1-5-12-14(21(22)23)15(20(4)18-12)17-9-10-6-7-13(19(2)3)11(16)8-10/h6-8,17H,5,9H2,1-4H3
InChIKeyHVVVJUQZSLVDTD-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.71
Rot. Bonds6

About N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine

N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine (PubChem CID 133441293) has the molecular formula C15H20FN5O2 and a molecular weight of 321.36 g/mol. Its IUPAC name is N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine
PubChem CID133441293
Molecular FormulaC15H20FN5O2
Molecular Weight321.36 g/mol
Exact Mass321.16
IUPAC NameN-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NCc2ccc(N(C)C)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C15H20FN5O2/c1-5-12-14(21(22)23)15(20(4)18-12)17-9-10-6-7-13(19(2)3)11(16)8-10/h6-8,17H,5,9H2,1-4H3
InChIKeyHVVVJUQZSLVDTD-UHFFFAOYSA-N
XLogP2.71
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.71
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-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]-N,N-dimethylpyridin-2-amine
CID 133440965
3-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methyl-4-nitropyrazol-5-amine
CID 133441220
N-benzyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66016746
3-ethyl-N-[(4-imidazol-1-ylphenyl)methyl]-1-methyl-4-nitropyrazol-5-amine
CID 133441516
3-ethyl-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-methyl-4-nitropyrazol-5-amine
CID 133441121
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
N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,2,4-triazol-4-amine
CID 167752399
N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 66015633
3-ethyl-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-methyl-4-nitropyrazol-5-amine
CID 133445796
3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-N,N-dimethylpropanamide
CID 66015582

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine?
The IUPAC name of N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine (CID 133441293) is N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine is CCc1nn(C)c(NCc2ccc(N(C)C)c(F)c2)c1[N+](=O)[O-].
What is the InChIKey of N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine?
The InChIKey is HVVVJUQZSLVDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN5O2/c1-5-12-14(21(22)23)15(20(4)18-12)17-9-10-6-7-13(19(2)3)11(16)8-10/h6-8,17H,5,9H2,1-4H3.
What are the key properties of N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine?
N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine has a molecular weight of 321.36 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 133441293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).