2-(4-chloro-2-nitroanilino)-1-(1-methylpyrazol-4-yl)ethanol

C12H13ClN4O3 — CID 133323465

IUPAC2-(4-chloro-2-nitroanilino)-1-(1-methylpyrazol-4-yl)ethanol
SMILESCn1cc(C(O)CNc2ccc(Cl)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H13ClN4O3/c1-16-7-8(5-15-16)12(18)6-14-10-3-2-9(13)4-11(10)17(19)20/h2-5,7,12,14,18H,6H2,1H3
InChIKeyBGNGMIXGOGGOQF-UHFFFAOYSA-N
MW296.71 g/mol
LogP2.13
Rot. Bonds5

About 2-(4-chloro-2-nitroanilino)-1-(1-methylpyrazol-4-yl)ethanol

2-(4-chloro-2-nitroanilino)-1-(1-methylpyrazol-4-yl)ethanol (PubChem CID 133323465) has the molecular formula C12H13ClN4O3 and a molecular weight of 296.71 g/mol. Its IUPAC name is 2-(4-chloro-2-nitroanilino)-1-(1-methylpyrazol-4-yl)ethanol.

Molecular Properties

Compound Name2-(4-chloro-2-nitroanilino)-1-(1-methylpyrazol-4-yl)ethanol
PubChem CID133323465
Molecular FormulaC12H13ClN4O3
Molecular Weight296.71 g/mol
Exact Mass296.07
IUPAC Name2-(4-chloro-2-nitroanilino)-1-(1-methylpyrazol-4-yl)ethanol
SMILESCn1cc(C(O)CNc2ccc(Cl)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H13ClN4O3/c1-16-7-8(5-15-16)12(18)6-14-10-3-2-9(13)4-11(10)17(19)20/h2-5,7,12,14,18H,6H2,1H3
InChIKeyBGNGMIXGOGGOQF-UHFFFAOYSA-N
XLogP2.13
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 52.13
H-Bond Donors ≤ 52
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

2-[(3-chloro-5-nitro-2-pyridinyl)amino]-1-(1-methylpyrazol-4-yl)ethanol
CID 133323518
1-(1-methylpyrazol-4-yl)-2-[(3-nitro-2-pyridinyl)amino]ethanol
CID 133323532
1-[4-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]ethanone
CID 25344830
2-[(6-chloroquinolin-4-yl)amino]-1-(1-methylpyrazol-4-yl)ethanol
CID 133323516
1-(1-methylpyrazol-4-yl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanol
CID 71925169
4-chloro-2-(4-chlorophenyl)-5-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]pyridazin-3-one
CID 133323547
4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide
CID 51076661
1-(4-chloro-2-nitroanilino)-3-phenylpropan-2-ol
CID 133300983
2-[(4-chloro-2-nitroanilino)methyl]-4,4-dimethylpentanoic acid
CID 107474966
[4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133308205
2-(5-chloro-2-nitroanilino)-1-(4-methoxyphenyl)ethanol
CID 119040025
(1S)-2-(5-chloro-2-nitroanilino)-1-(4-methoxyphenyl)ethanol
CID 100611705

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitroanilino)-1-(1-methylpyrazol-4-yl)ethanol?
The IUPAC name of 2-(4-chloro-2-nitroanilino)-1-(1-methylpyrazol-4-yl)ethanol (CID 133323465) is 2-(4-chloro-2-nitroanilino)-1-(1-methylpyrazol-4-yl)ethanol.
What is the SMILES notation for 2-(4-chloro-2-nitroanilino)-1-(1-methylpyrazol-4-yl)ethanol?
The canonical SMILES for 2-(4-chloro-2-nitroanilino)-1-(1-methylpyrazol-4-yl)ethanol is Cn1cc(C(O)CNc2ccc(Cl)cc2[N+](=O)[O-])cn1.
What is the InChIKey of 2-(4-chloro-2-nitroanilino)-1-(1-methylpyrazol-4-yl)ethanol?
The InChIKey is BGNGMIXGOGGOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3/c1-16-7-8(5-15-16)12(18)6-14-10-3-2-9(13)4-11(10)17(19)20/h2-5,7,12,14,18H,6H2,1H3.
What are the key properties of 2-(4-chloro-2-nitroanilino)-1-(1-methylpyrazol-4-yl)ethanol?
2-(4-chloro-2-nitroanilino)-1-(1-methylpyrazol-4-yl)ethanol has a molecular weight of 296.71 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitroanilino)-1-(1-methylpyrazol-4-yl)ethanol is sourced from PubChem (CID 133323465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).