N-(3-chloro-2-nitrophenyl)-1-(2-methoxyethyl)pyrazol-4-amine

C12H13ClN4O3 — CID 104835836

IUPACN-(3-chloro-2-nitrophenyl)-1-(2-methoxyethyl)pyrazol-4-amine
SMILESCOCCn1cc(Nc2cccc(Cl)c2[N+](=O)[O-])cn1
InChIInChI=1S/C12H13ClN4O3/c1-20-6-5-16-8-9(7-14-16)15-11-4-2-3-10(13)12(11)17(18)19/h2-4,7-8,15H,5-6H2,1H3
InChIKeyXPMIIJMVUKMIMK-UHFFFAOYSA-N
MW296.71 g/mol
LogP2.83
Rot. Bonds6

About N-(3-chloro-2-nitrophenyl)-1-(2-methoxyethyl)pyrazol-4-amine

N-(3-chloro-2-nitrophenyl)-1-(2-methoxyethyl)pyrazol-4-amine (PubChem CID 104835836) has the molecular formula C12H13ClN4O3 and a molecular weight of 296.71 g/mol. Its IUPAC name is N-(3-chloro-2-nitrophenyl)-1-(2-methoxyethyl)pyrazol-4-amine.

Molecular Properties

Compound NameN-(3-chloro-2-nitrophenyl)-1-(2-methoxyethyl)pyrazol-4-amine
PubChem CID104835836
Molecular FormulaC12H13ClN4O3
Molecular Weight296.71 g/mol
Exact Mass296.07
IUPAC NameN-(3-chloro-2-nitrophenyl)-1-(2-methoxyethyl)pyrazol-4-amine
SMILESCOCCn1cc(Nc2cccc(Cl)c2[N+](=O)[O-])cn1
InChIInChI=1S/C12H13ClN4O3/c1-20-6-5-16-8-9(7-14-16)15-11-4-2-3-10(13)12(11)17(18)19/h2-4,7-8,15H,5-6H2,1H3
InChIKeyXPMIIJMVUKMIMK-UHFFFAOYSA-N
XLogP2.83
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 52.83
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

3-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-nitrobenzonitrile
CID 104717790
N-(5-fluoro-2-nitrophenyl)-1-(2-methoxyethyl)pyrazol-4-amine
CID 62375922
N-[1-(2-methoxyethyl)pyrazol-4-yl]-6-methyl-3-nitropyridin-2-amine
CID 81139034
3-chloro-N-(4-methoxyphenyl)-2-nitroaniline
CID 71609935
6-methoxy-N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-nitropyridin-2-amine
CID 115321490
3-bromo-N-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-5-nitropyridin-2-amine
CID 104507899
N-[1-(2-methoxyethyl)pyrazol-4-yl]-5-methyl-3-nitropyridin-2-amine
CID 66280045
3-chloro-N-(4-methoxybutyl)-2-nitroaniline
CID 104835854
3-chloro-N-(4-chlorophenyl)-2-nitroaniline
CID 104838744
3-chloro-N-(4-ethylphenyl)-2-nitroaniline
CID 113459244
2,6-dihydroxy-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide
CID 103749044
N-[1-(2-methoxyethyl)pyrazol-4-yl]cinnolin-4-amine
CID 63585846

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-nitrophenyl)-1-(2-methoxyethyl)pyrazol-4-amine?
The IUPAC name of N-(3-chloro-2-nitrophenyl)-1-(2-methoxyethyl)pyrazol-4-amine (CID 104835836) is N-(3-chloro-2-nitrophenyl)-1-(2-methoxyethyl)pyrazol-4-amine.
What is the SMILES notation for N-(3-chloro-2-nitrophenyl)-1-(2-methoxyethyl)pyrazol-4-amine?
The canonical SMILES for N-(3-chloro-2-nitrophenyl)-1-(2-methoxyethyl)pyrazol-4-amine is COCCn1cc(Nc2cccc(Cl)c2[N+](=O)[O-])cn1.
What is the InChIKey of N-(3-chloro-2-nitrophenyl)-1-(2-methoxyethyl)pyrazol-4-amine?
The InChIKey is XPMIIJMVUKMIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3/c1-20-6-5-16-8-9(7-14-16)15-11-4-2-3-10(13)12(11)17(18)19/h2-4,7-8,15H,5-6H2,1H3.
What are the key properties of N-(3-chloro-2-nitrophenyl)-1-(2-methoxyethyl)pyrazol-4-amine?
N-(3-chloro-2-nitrophenyl)-1-(2-methoxyethyl)pyrazol-4-amine has a molecular weight of 296.71 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-nitrophenyl)-1-(2-methoxyethyl)pyrazol-4-amine is sourced from PubChem (CID 104835836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).