2-nitro-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]benzamide

C15H16N4O4 — CID 75405962

IUPAC2-nitro-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]benzamide
SMILESO=C(Nc1ccnn1CC1CCOC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N4O4/c20-15(12-3-1-2-4-13(12)19(21)22)17-14-5-7-16-18(14)9-11-6-8-23-10-11/h1-5,7,11H,6,8-10H2,(H,17,20)
InChIKeyJPUKZVUQDFGOKE-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.08
Rot. Bonds5

About 2-nitro-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]benzamide

2-nitro-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]benzamide (PubChem CID 75405962) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is 2-nitro-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]benzamide
PubChem CID75405962
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name2-nitro-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]benzamide
SMILESO=C(Nc1ccnn1CC1CCOC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N4O4/c20-15(12-3-1-2-4-13(12)19(21)22)17-14-5-7-16-18(14)9-11-6-8-23-10-11/h1-5,7,11H,6,8-10H2,(H,17,20)
InChIKeyJPUKZVUQDFGOKE-UHFFFAOYSA-N
XLogP2.08
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.08
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

2,5-difluoro-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]benzamide
CID 86867514
3,5-difluoro-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]benzamide
CID 86867525
4-(1,3-dithiolan-2-yl)-N-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]benzamide
CID 97077993
2-[(2-chlorophenyl)methoxy]-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]acetamide
CID 51098791
5-(4-bromophenyl)-N-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]thiophene-2-carboxamide
CID 95141081
(E)-3-(3,4-dichlorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]prop-2-enamide
CID 75364473
(2S)-2-methyl-1-methylsulfonyl-N-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-2,3-dihydroindole-5-carboxamide
CID 52510936
2-methyl-1-methylsulfonyl-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-5-carboxamide
CID 51128391
trans-(1R,2R)-2-(3,4-difluorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclopropane-1-carboxamide
CID 166260683
2-methyl-3-nitro-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]benzamide
CID 17409979
1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]urea
CID 99712004
(2S)-2-(imidazol-1-ylmethyl)-N-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]pyrrolidine-1-carboxamide
CID 99710686

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]benzamide?
The IUPAC name of 2-nitro-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]benzamide (CID 75405962) is 2-nitro-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]benzamide.
What is the SMILES notation for 2-nitro-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]benzamide?
The canonical SMILES for 2-nitro-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]benzamide is O=C(Nc1ccnn1CC1CCOC1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]benzamide?
The InChIKey is JPUKZVUQDFGOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4/c20-15(12-3-1-2-4-13(12)19(21)22)17-14-5-7-16-18(14)9-11-6-8-23-10-11/h1-5,7,11H,6,8-10H2,(H,17,20).
What are the key properties of 2-nitro-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]benzamide?
2-nitro-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]benzamide has a molecular weight of 316.32 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 75405962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).