2-[4-[(2,4-dinitroanilino)methyl]pyrazol-1-yl]ethanol

C12H13N5O5 — CID 136575248

IUPAC2-[4-[(2,4-dinitroanilino)methyl]pyrazol-1-yl]ethanol
SMILESO=[N+]([O-])c1ccc(NCc2cnn(CCO)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N5O5/c18-4-3-15-8-9(7-14-15)6-13-11-2-1-10(16(19)20)5-12(11)17(21)22/h1-2,5,7-8,13,18H,3-4,6H2
InChIKeyIREJACOUYPTFQD-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.30
Rot. Bonds7

About 2-[4-[(2,4-dinitroanilino)methyl]pyrazol-1-yl]ethanol

2-[4-[(2,4-dinitroanilino)methyl]pyrazol-1-yl]ethanol (PubChem CID 136575248) has the molecular formula C12H13N5O5 and a molecular weight of 307.27 g/mol. Its IUPAC name is 2-[4-[(2,4-dinitroanilino)methyl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(2,4-dinitroanilino)methyl]pyrazol-1-yl]ethanol
PubChem CID136575248
Molecular FormulaC12H13N5O5
Molecular Weight307.27 g/mol
Exact Mass307.09
IUPAC Name2-[4-[(2,4-dinitroanilino)methyl]pyrazol-1-yl]ethanol
SMILESO=[N+]([O-])c1ccc(NCc2cnn(CCO)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N5O5/c18-4-3-15-8-9(7-14-15)6-13-11-2-1-10(16(19)20)5-12(11)17(21)22/h1-2,5,7-8,13,18H,3-4,6H2
InChIKeyIREJACOUYPTFQD-UHFFFAOYSA-N
XLogP1.30
TPSA136.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[4-[(2-methyl-4-nitroanilino)methyl]pyrazol-1-yl]ethanol
CID 64829004
2-chloro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571413
N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dinitroaniline
CID 133411766
4-[(2,4-dinitroanilino)methyl]phenol
CID 46530969
N-[2-(1-methylpyrazol-4-yl)ethyl]-2,4-dinitroaniline
CID 112729353
N-[(1-ethylpyrazol-4-yl)methyl]-4-methoxy-2-nitroaniline
CID 103569262
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 47364369
4-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571418
2-[4-[(2,4-dimethylanilino)methyl]pyrazol-1-yl]ethanol
CID 64829341
4-[(1-methylpyrazol-4-yl)methylamino]-3-nitrobenzaldehyde
CID 83104968
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline
CID 43718791
4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
CID 60781055

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-dinitroanilino)methyl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[(2,4-dinitroanilino)methyl]pyrazol-1-yl]ethanol (CID 136575248) is 2-[4-[(2,4-dinitroanilino)methyl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(2,4-dinitroanilino)methyl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[(2,4-dinitroanilino)methyl]pyrazol-1-yl]ethanol is O=[N+]([O-])c1ccc(NCc2cnn(CCO)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-[(2,4-dinitroanilino)methyl]pyrazol-1-yl]ethanol?
The InChIKey is IREJACOUYPTFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O5/c18-4-3-15-8-9(7-14-15)6-13-11-2-1-10(16(19)20)5-12(11)17(21)22/h1-2,5,7-8,13,18H,3-4,6H2.
What are the key properties of 2-[4-[(2,4-dinitroanilino)methyl]pyrazol-1-yl]ethanol?
2-[4-[(2,4-dinitroanilino)methyl]pyrazol-1-yl]ethanol has a molecular weight of 307.27 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-dinitroanilino)methyl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 136575248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).