2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide

C11H18N4O4 — CID 112548180

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
SMILESCc1nn(CC(=O)N(C)C(C)CO)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O4/c1-7(6-16)13(4)10(17)5-14-9(3)11(15(18)19)8(2)12-14/h7,16H,5-6H2,1-4H3
InChIKeyRLDOUXFPBROXSF-UHFFFAOYSA-N
MW270.29 g/mol
LogP0.25
Rot. Bonds5

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide (PubChem CID 112548180) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
PubChem CID112548180
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
SMILESCc1nn(CC(=O)N(C)C(C)CO)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O4/c1-7(6-16)13(4)10(17)5-14-9(3)11(15(18)19)8(2)12-14/h7,16H,5-6H2,1-4H3
InChIKeyRLDOUXFPBROXSF-UHFFFAOYSA-N
XLogP0.25
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.25
H-Bond Donors ≤ 51
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-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxyethyl)-N-propylacetamide
CID 60655946
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
CID 79382443
methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetate
CID 78877767
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(1S)-1-(3-pyridin-4-ylphenyl)ethyl]acetamide
CID 95776501
(2S)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 61152462
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)acetamide
CID 115902165
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 60878381
N-[(2R)-butan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 40691216
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 27944743
2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-prop-2-ynylamino]acetic acid
CID 79272126

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide (CID 112548180) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide is Cc1nn(CC(=O)N(C)C(C)CO)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide?
The InChIKey is RLDOUXFPBROXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-7(6-16)13(4)10(17)5-14-9(3)11(15(18)19)8(2)12-14/h7,16H,5-6H2,1-4H3.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide has a molecular weight of 270.29 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide is sourced from PubChem (CID 112548180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).