4-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]butan-2-ol

C15H20N4O3 — CID 111336622

IUPAC4-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]butan-2-ol
SMILESCC(O)CCNCc1cn(C)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N4O3/c1-11(20)7-8-16-9-13-10-18(2)17-15(13)12-3-5-14(6-4-12)19(21)22/h3-6,10-11,16,20H,7-9H2,1-2H3
InChIKeyQPBNPSBPGZNRGC-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.86
Rot. Bonds7

About 4-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]butan-2-ol

4-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]butan-2-ol (PubChem CID 111336622) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]butan-2-ol.

Molecular Properties

Compound Name4-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]butan-2-ol
PubChem CID111336622
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name4-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]butan-2-ol
SMILESCC(O)CCNCc1cn(C)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N4O3/c1-11(20)7-8-16-9-13-10-18(2)17-15(13)12-3-5-14(6-4-12)19(21)22/h3-6,10-11,16,20H,7-9H2,1-2H3
InChIKeyQPBNPSBPGZNRGC-UHFFFAOYSA-N
XLogP1.86
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pentan-1-amine
CID 119107897
2-ethylsulfonyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]ethanamine
CID 119112489
3-(4-ethylpiperazin-1-yl)-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 119108015
N-ethyl-N-[3-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]propyl]methanesulfonamide
CID 119108160
3-cyclohexyloxy-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 119107855
2-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-phenylmethoxypropan-1-amine
CID 119108309
N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(4-propoxyphenyl)methanamine
CID 119108095
2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]-1-phenylethanol
CID 112796140
4-[2-(4-nitrophenyl)ethylamino]butan-2-ol
CID 64912488
2-[2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]ethoxy]ethanol
CID 119108720
N-[[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 79485212
N-[[3-(4-bromophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 79484462

Frequently Asked Questions

What is the IUPAC name of 4-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]butan-2-ol?
The IUPAC name of 4-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]butan-2-ol (CID 111336622) is 4-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]butan-2-ol.
What is the SMILES notation for 4-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]butan-2-ol?
The canonical SMILES for 4-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]butan-2-ol is CC(O)CCNCc1cn(C)nc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]butan-2-ol?
The InChIKey is QPBNPSBPGZNRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-11(20)7-8-16-9-13-10-18(2)17-15(13)12-3-5-14(6-4-12)19(21)22/h3-6,10-11,16,20H,7-9H2,1-2H3.
What are the key properties of 4-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]butan-2-ol?
4-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]butan-2-ol has a molecular weight of 304.35 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]butan-2-ol is sourced from PubChem (CID 111336622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).