1-methyl-4-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide

C11H16N4O4 — CID 51390109

IUPAC1-methyl-4-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide
SMILESC[C@H](NC(=O)c1nn(C)cc1[N+](=O)[O-])[C@H]1CCCO1
InChIInChI=1S/C11H16N4O4/c1-7(9-4-3-5-19-9)12-11(16)10-8(15(17)18)6-14(2)13-10/h6-7,9H,3-5H2,1-2H3,(H,12,16)/t7-,9+/m0/s1
InChIKeyKNUAHALCTQSKKA-IONNQARKSA-N
MW268.27 g/mol
LogP0.63
Rot. Bonds4

About 1-methyl-4-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide

1-methyl-4-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide (PubChem CID 51390109) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-4-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide
PubChem CID51390109
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name1-methyl-4-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide
SMILESC[C@H](NC(=O)c1nn(C)cc1[N+](=O)[O-])[C@H]1CCCO1
InChIInChI=1S/C11H16N4O4/c1-7(9-4-3-5-19-9)12-11(16)10-8(15(17)18)6-14(2)13-10/h6-7,9H,3-5H2,1-2H3,(H,12,16)/t7-,9+/m0/s1
InChIKeyKNUAHALCTQSKKA-IONNQARKSA-N
XLogP0.63
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.63
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

1-methyl-4-nitro-N-[1-(oxolan-2-yl)ethyl]pyrazole-5-carboxamide
CID 4769963
1-methyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide
CID 19263922
1,3-dimethyl-N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]pyrazole-4-carboxamide
CID 51390176
1-ethyl-4-nitro-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-5-carboxamide
CID 51390208
4-methyl-3-nitro-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
CID 35226421
4-bromo-3-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
CID 51683131
3-(methylamino)-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 62682287
3-hydrazinyl-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 62680373
4-amino-3-chloro-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 62154118
4-bromo-1-ethyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide
CID 51390227
5-nitro-6-[1-(oxolan-2-yl)ethylamino]pyridine-2-carboxylic acid
CID 114403642
5-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-2-N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]thiophene-2,5-dicarboxamide
CID 98786018

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-4-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide (CID 51390109) is 1-methyl-4-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-4-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-4-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide is C[C@H](NC(=O)c1nn(C)cc1[N+](=O)[O-])[C@H]1CCCO1.
What is the InChIKey of 1-methyl-4-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide?
The InChIKey is KNUAHALCTQSKKA-IONNQARKSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-7(9-4-3-5-19-9)12-11(16)10-8(15(17)18)6-14(2)13-10/h6-7,9H,3-5H2,1-2H3,(H,12,16)/t7-,9+/m0/s1.
What are the key properties of 1-methyl-4-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide?
1-methyl-4-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide has a molecular weight of 268.27 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 51390109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).