2-(1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methylamino]propan-2-ol

C14H18N4O3 — CID 111457743

IUPAC2-(1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methylamino]propan-2-ol
SMILESCn1cc(C(C)(O)CNCc2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C14H18N4O3/c1-14(19,12-8-16-17(2)9-12)10-15-7-11-3-5-13(6-4-11)18(20)21/h3-6,8-9,15,19H,7,10H2,1-2H3
InChIKeyZLLNGRFFZADFKD-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.33
Rot. Bonds6

About 2-(1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methylamino]propan-2-ol

2-(1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methylamino]propan-2-ol (PubChem CID 111457743) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methylamino]propan-2-ol.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methylamino]propan-2-ol
PubChem CID111457743
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name2-(1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methylamino]propan-2-ol
SMILESCn1cc(C(C)(O)CNCc2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C14H18N4O3/c1-14(19,12-8-16-17(2)9-12)10-15-7-11-3-5-13(6-4-11)18(20)21/h3-6,8-9,15,19H,7,10H2,1-2H3
InChIKeyZLLNGRFFZADFKD-UHFFFAOYSA-N
XLogP1.33
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.33
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

1-[(4-ethylphenyl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 111457689
(2R)-1-[[4-(2-methylpropyl)phenyl]methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 97223061
(E)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 96567120
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methyl-5-nitrobenzamide
CID 111458736
2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 61167196
2-(1-methylpyrazol-4-yl)-1-[(2-phenyl-1,3-thiazol-4-yl)methylamino]propan-2-ol
CID 111457694
1-(methylamino)-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 66036984
1-(dimethylamino)-2-methyl-3-[(4-nitrophenyl)methylamino]propan-2-ol
CID 103838866
2-(1-methylpyrazol-4-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol
CID 133340806
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111457906
1-(1-methylpyrazol-4-yl)-N-[(4-nitrophenoxy)methyl]methanamine
CID 23386884
2,2,3-trimethyl-N-[(4-nitrophenyl)methyl]butan-1-amine
CID 102609871

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methylamino]propan-2-ol?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methylamino]propan-2-ol (CID 111457743) is 2-(1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methylamino]propan-2-ol.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methylamino]propan-2-ol?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methylamino]propan-2-ol is Cn1cc(C(C)(O)CNCc2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methylamino]propan-2-ol?
The InChIKey is ZLLNGRFFZADFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-14(19,12-8-16-17(2)9-12)10-15-7-11-3-5-13(6-4-11)18(20)21/h3-6,8-9,15,19H,7,10H2,1-2H3.
What are the key properties of 2-(1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methylamino]propan-2-ol?
2-(1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methylamino]propan-2-ol has a molecular weight of 290.32 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methylamino]propan-2-ol is sourced from PubChem (CID 111457743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).