2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-1-phenylethanol

C14H18N4O3 — CID 66013564

IUPAC2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-1-phenylethanol
SMILESCCn1nc(C)c([N+](=O)[O-])c1NCC(O)c1ccccc1
InChIInChI=1S/C14H18N4O3/c1-3-17-14(13(18(20)21)10(2)16-17)15-9-12(19)11-7-5-4-6-8-11/h4-8,12,15,19H,3,9H2,1-2H3
InChIKeyGFQOSAAUHSPPKN-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.27
Rot. Bonds6

About 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-1-phenylethanol

2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-1-phenylethanol (PubChem CID 66013564) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-1-phenylethanol.

Molecular Properties

Compound Name2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-1-phenylethanol
PubChem CID66013564
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-1-phenylethanol
SMILESCCn1nc(C)c([N+](=O)[O-])c1NCC(O)c1ccccc1
InChIInChI=1S/C14H18N4O3/c1-3-17-14(13(18(20)21)10(2)16-17)15-9-12(19)11-7-5-4-6-8-11/h4-8,12,15,19H,3,9H2,1-2H3
InChIKeyGFQOSAAUHSPPKN-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
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-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-(4-phenylphenyl)ethanol
CID 133477133
3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid
CID 66012374
1-(4-chlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol
CID 60500157
(1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol
CID 40808608
5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]pentanoic acid
CID 66013355
6-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]hexanoic acid
CID 66012370
1-ethyl-3-methyl-N-[(3-methylphenyl)methyl]-4-nitropyrazol-5-amine
CID 66011614
N-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013296
4-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol
CID 66011621
1-ethyl-3-methyl-N-[1-(4-methylphenyl)ethyl]-4-nitropyrazol-5-amine
CID 66011430
1-ethyl-3-methyl-4-nitro-N-(pyridin-3-ylmethyl)pyrazol-5-amine
CID 66011411
N-ethyl-N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66013610

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-1-phenylethanol?
The IUPAC name of 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-1-phenylethanol (CID 66013564) is 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-1-phenylethanol.
What is the SMILES notation for 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-1-phenylethanol?
The canonical SMILES for 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-1-phenylethanol is CCn1nc(C)c([N+](=O)[O-])c1NCC(O)c1ccccc1.
What is the InChIKey of 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-1-phenylethanol?
The InChIKey is GFQOSAAUHSPPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-3-17-14(13(18(20)21)10(2)16-17)15-9-12(19)11-7-5-4-6-8-11/h4-8,12,15,19H,3,9H2,1-2H3.
What are the key properties of 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-1-phenylethanol?
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-1-phenylethanol has a molecular weight of 290.32 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-1-phenylethanol is sourced from PubChem (CID 66013564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).