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

C13H16N4O3 — CID 64829004

IUPAC2-[4-[(2-methyl-4-nitroanilino)methyl]pyrazol-1-yl]ethanol
SMILESCc1cc([N+](=O)[O-])ccc1NCc1cnn(CCO)c1
InChIInChI=1S/C13H16N4O3/c1-10-6-12(17(19)20)2-3-13(10)14-7-11-8-15-16(9-11)4-5-18/h2-3,6,8-9,14,18H,4-5,7H2,1H3
InChIKeyVWHHXICUJMCILO-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.70
Rot. Bonds6

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

2-[4-[(2-methyl-4-nitroanilino)methyl]pyrazol-1-yl]ethanol (PubChem CID 64829004) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-[4-[(2-methyl-4-nitroanilino)methyl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(2-methyl-4-nitroanilino)methyl]pyrazol-1-yl]ethanol
PubChem CID64829004
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name2-[4-[(2-methyl-4-nitroanilino)methyl]pyrazol-1-yl]ethanol
SMILESCc1cc([N+](=O)[O-])ccc1NCc1cnn(CCO)c1
InChIInChI=1S/C13H16N4O3/c1-10-6-12(17(19)20)2-3-13(10)14-7-11-8-15-16(9-11)4-5-18/h2-3,6,8-9,14,18H,4-5,7H2,1H3
InChIKeyVWHHXICUJMCILO-UHFFFAOYSA-N
XLogP1.70
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.70
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-[4-[(2,4-dinitroanilino)methyl]pyrazol-1-yl]ethanol
CID 136575248
2-[4-[(4-chloro-2-methylanilino)methyl]pyrazol-1-yl]ethanol
CID 64830927
2-[4-[(4-ethoxy-2-methylanilino)methyl]pyrazol-1-yl]ethanol
CID 64829629
2-chloro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571413
2-[4-[(2-methyl-4-propan-2-yloxyanilino)methyl]pyrazol-1-yl]ethanol
CID 64829407
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 47364369
3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4-methylbenzenesulfonamide
CID 64830945
4-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571418
N-[[4-(aminomethyl)phenyl]methyl]-2-methyl-4-nitroaniline
CID 81089838
N-[(3,5-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 60789804
N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline
CID 2850055

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methyl-4-nitroanilino)methyl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[(2-methyl-4-nitroanilino)methyl]pyrazol-1-yl]ethanol (CID 64829004) is 2-[4-[(2-methyl-4-nitroanilino)methyl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(2-methyl-4-nitroanilino)methyl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[(2-methyl-4-nitroanilino)methyl]pyrazol-1-yl]ethanol is Cc1cc([N+](=O)[O-])ccc1NCc1cnn(CCO)c1.
What is the InChIKey of 2-[4-[(2-methyl-4-nitroanilino)methyl]pyrazol-1-yl]ethanol?
The InChIKey is VWHHXICUJMCILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-10-6-12(17(19)20)2-3-13(10)14-7-11-8-15-16(9-11)4-5-18/h2-3,6,8-9,14,18H,4-5,7H2,1H3.
What are the key properties of 2-[4-[(2-methyl-4-nitroanilino)methyl]pyrazol-1-yl]ethanol?
2-[4-[(2-methyl-4-nitroanilino)methyl]pyrazol-1-yl]ethanol has a molecular weight of 276.30 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methyl-4-nitroanilino)methyl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 64829004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).