2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-ethylprop-2-en-1-amine

C9H13ClN4O2 — CID 103072473

IUPAC2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-ethylprop-2-en-1-amine
SMILESC=C(CNCC)Cn1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C9H13ClN4O2/c1-3-11-4-7(2)5-13-6-8(10)9(12-13)14(15)16/h6,11H,2-5H2,1H3
InChIKeyNUDIPHLJMMACML-UHFFFAOYSA-N
MW244.68 g/mol
LogP1.61
Rot. Bonds6

About 2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-ethylprop-2-en-1-amine

2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-ethylprop-2-en-1-amine (PubChem CID 103072473) has the molecular formula C9H13ClN4O2 and a molecular weight of 244.68 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-ethylprop-2-en-1-amine.

Molecular Properties

Compound Name2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-ethylprop-2-en-1-amine
PubChem CID103072473
Molecular FormulaC9H13ClN4O2
Molecular Weight244.68 g/mol
Exact Mass244.07
IUPAC Name2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-ethylprop-2-en-1-amine
SMILESC=C(CNCC)Cn1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C9H13ClN4O2/c1-3-11-4-7(2)5-13-6-8(10)9(12-13)14(15)16/h6,11H,2-5H2,1H3
InChIKeyNUDIPHLJMMACML-UHFFFAOYSA-N
XLogP1.61
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-propan-2-ylprop-2-en-1-amine
CID 103072475
2-[(4-chloro-3-nitropyrazol-1-yl)methyl]prop-2-ene-1-thiol
CID 103073978
1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one
CID 19620827
4-chloro-1-(2,3-dichloroprop-2-enyl)-3-nitropyrazole
CID 79173591
4-chloro-1-(2-ethylbutyl)-3-nitropyrazole
CID 82930504
1-(4-chloro-3-nitropyrazol-1-yl)-2-methylbutan-2-ol
CID 114495889
N-ethyl-2-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]prop-2-en-1-amine
CID 103072949
4-(4-chloro-3-nitropyrazol-1-yl)-3-hydroxybutanoic acid
CID 82776010
4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole
CID 17024843
3-(4-chloro-3-nitropyrazol-1-yl)propan-1-amine
CID 19618117
3-chloro-6-[(4-chloro-3-nitropyrazol-1-yl)methyl]pyridazine
CID 104513974
N-methyl-2-[(4-nitropyrazol-1-yl)methyl]prop-2-en-1-amine
CID 103071513

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-ethylprop-2-en-1-amine?
The IUPAC name of 2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-ethylprop-2-en-1-amine (CID 103072473) is 2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-ethylprop-2-en-1-amine.
What is the SMILES notation for 2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-ethylprop-2-en-1-amine?
The canonical SMILES for 2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-ethylprop-2-en-1-amine is C=C(CNCC)Cn1cc(Cl)c([N+](=O)[O-])n1.
What is the InChIKey of 2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-ethylprop-2-en-1-amine?
The InChIKey is NUDIPHLJMMACML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O2/c1-3-11-4-7(2)5-13-6-8(10)9(12-13)14(15)16/h6,11H,2-5H2,1H3.
What are the key properties of 2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-ethylprop-2-en-1-amine?
2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-ethylprop-2-en-1-amine has a molecular weight of 244.68 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-ethylprop-2-en-1-amine is sourced from PubChem (CID 103072473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).