3-ethyl-1-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitropyrazol-5-amine

C18H25N5O3 — CID 133440571

IUPAC3-ethyl-1-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NCc2ccc(CN3CCOCC3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H25N5O3/c1-3-16-17(23(24)25)18(21(2)20-16)19-12-14-4-6-15(7-5-14)13-22-8-10-26-11-9-22/h4-7,19H,3,8-13H2,1-2H3
InChIKeyHTYQNQJVKYKMBC-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.34
Rot. Bonds7

About 3-ethyl-1-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitropyrazol-5-amine

3-ethyl-1-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitropyrazol-5-amine (PubChem CID 133440571) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-ethyl-1-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name3-ethyl-1-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitropyrazol-5-amine
PubChem CID133440571
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name3-ethyl-1-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NCc2ccc(CN3CCOCC3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H25N5O3/c1-3-16-17(23(24)25)18(21(2)20-16)19-12-14-4-6-15(7-5-14)13-22-8-10-26-11-9-22/h4-7,19H,3,8-13H2,1-2H3
InChIKeyHTYQNQJVKYKMBC-UHFFFAOYSA-N
XLogP2.34
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.34
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-N-[(4-imidazol-1-ylphenyl)methyl]-1-methyl-4-nitropyrazol-5-amine
CID 133441516
4-[2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol
CID 66015387
4-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]-N,N-dimethylpyridin-2-amine
CID 133440965
N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 133473307
3-ethyl-1-methyl-N-[(3-methyl-4-pyridinyl)methyl]-4-nitropyrazol-5-amine
CID 114701038
3-ethyl-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-methyl-4-nitropyrazol-5-amine
CID 133441121
N-methoxy-1-[4-(morpholin-4-ylmethyl)phenyl]methanamine
CID 117345350
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
3-ethyl-1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-5-amine
CID 66015007
N-ethyl-N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66015428

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitropyrazol-5-amine?
The IUPAC name of 3-ethyl-1-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitropyrazol-5-amine (CID 133440571) is 3-ethyl-1-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitropyrazol-5-amine.
What is the SMILES notation for 3-ethyl-1-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitropyrazol-5-amine?
The canonical SMILES for 3-ethyl-1-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitropyrazol-5-amine is CCc1nn(C)c(NCc2ccc(CN3CCOCC3)cc2)c1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-1-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitropyrazol-5-amine?
The InChIKey is HTYQNQJVKYKMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-3-16-17(23(24)25)18(21(2)20-16)19-12-14-4-6-15(7-5-14)13-22-8-10-26-11-9-22/h4-7,19H,3,8-13H2,1-2H3.
What are the key properties of 3-ethyl-1-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitropyrazol-5-amine?
3-ethyl-1-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitropyrazol-5-amine has a molecular weight of 359.43 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitropyrazol-5-amine is sourced from PubChem (CID 133440571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).