3-ethyl-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-methyl-4-nitropyrazol-5-amine

C18H18FN5O3 — CID 133441121

IUPAC3-ethyl-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-methyl-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NCc2ccc(Oc3ccc(F)cc3)nc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H18FN5O3/c1-3-15-17(24(25)26)18(23(2)22-15)21-11-12-4-9-16(20-10-12)27-14-7-5-13(19)6-8-14/h4-10,21H,3,11H2,1-2H3
InChIKeyXMLTXDFRQLJFCC-UHFFFAOYSA-N
MW371.37 g/mol
LogP3.83
Rot. Bonds7

About 3-ethyl-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-methyl-4-nitropyrazol-5-amine

3-ethyl-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-methyl-4-nitropyrazol-5-amine (PubChem CID 133441121) has the molecular formula C18H18FN5O3 and a molecular weight of 371.37 g/mol. Its IUPAC name is 3-ethyl-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-methyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name3-ethyl-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-methyl-4-nitropyrazol-5-amine
PubChem CID133441121
Molecular FormulaC18H18FN5O3
Molecular Weight371.37 g/mol
Exact Mass371.14
IUPAC Name3-ethyl-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-methyl-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NCc2ccc(Oc3ccc(F)cc3)nc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H18FN5O3/c1-3-15-17(24(25)26)18(23(2)22-15)21-11-12-4-9-16(20-10-12)27-14-7-5-13(19)6-8-14/h4-10,21H,3,11H2,1-2H3
InChIKeyXMLTXDFRQLJFCC-UHFFFAOYSA-N
XLogP3.83
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 53.83
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
N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 133441293
4-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]-N,N-dimethylpyridin-2-amine
CID 133440965
3-ethyl-N-[(4-imidazol-1-ylphenyl)methyl]-1-methyl-4-nitropyrazol-5-amine
CID 133441516
3-ethyl-1-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitropyrazol-5-amine
CID 133440571
1,3-dimethyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitropyrazol-5-amine
CID 60965735
3-ethyl-1-methyl-4-nitro-N-(2-pyridin-3-yloxyethyl)pyrazol-5-amine
CID 133441528
4-[2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol
CID 66015387
3-ethyl-5-N-[(4-fluorophenyl)methyl]-1-methylpyrazole-4,5-diamine
CID 66016747
3-ethyl-1-methyl-N-[(3-methyl-4-pyridinyl)methyl]-4-nitropyrazol-5-amine
CID 114701038
3-ethyl-1-methyl-N-(2-naphthalen-1-yloxyethyl)-4-nitropyrazol-5-amine
CID 133441156
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-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-methyl-4-nitropyrazol-5-amine?
The IUPAC name of 3-ethyl-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-methyl-4-nitropyrazol-5-amine (CID 133441121) is 3-ethyl-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-methyl-4-nitropyrazol-5-amine.
What is the SMILES notation for 3-ethyl-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-methyl-4-nitropyrazol-5-amine?
The canonical SMILES for 3-ethyl-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-methyl-4-nitropyrazol-5-amine is CCc1nn(C)c(NCc2ccc(Oc3ccc(F)cc3)nc2)c1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-methyl-4-nitropyrazol-5-amine?
The InChIKey is XMLTXDFRQLJFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3/c1-3-15-17(24(25)26)18(23(2)22-15)21-11-12-4-9-16(20-10-12)27-14-7-5-13(19)6-8-14/h4-10,21H,3,11H2,1-2H3.
What are the key properties of 3-ethyl-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-methyl-4-nitropyrazol-5-amine?
3-ethyl-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-methyl-4-nitropyrazol-5-amine has a molecular weight of 371.37 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-methyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 133441121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).