4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide

C16H16N4O3 — CID 27741139

IUPAC4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C16H16N4O3/c1-4-9-17-16(21)14-7-5-13(6-8-14)10-19-12(3)15(20(22)23)11(2)18-19/h1,5-8H,9-10H2,2-3H3,(H,17,21)
InChIKeyQPJFLQLAJKFEAH-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.82
Rot. Bonds5

About 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide (PubChem CID 27741139) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
PubChem CID27741139
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C16H16N4O3/c1-4-9-17-16(21)14-7-5-13(6-8-14)10-19-12(3)15(20(22)23)11(2)18-19/h1,5-8H,9-10H2,2-3H3,(H,17,21)
InChIKeyQPJFLQLAJKFEAH-UHFFFAOYSA-N
XLogP1.82
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-hydroxyethyl)benzamide
CID 78816601
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
CID 17412268
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
N-[[1-(dimethylamino)cycloheptyl]methyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 33262857
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide
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4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide
CID 24619905
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide
CID 120945256
methyl 7-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]heptanoate
CID 46451174
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide
CID 41275585
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-iodophenyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide?
The IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide (CID 27741139) is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide.
What is the SMILES notation for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide?
The canonical SMILES for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide is C#CCNC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1.
What is the InChIKey of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide?
The InChIKey is QPJFLQLAJKFEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-4-9-17-16(21)14-7-5-13(6-8-14)10-19-12(3)15(20(22)23)11(2)18-19/h1,5-8H,9-10H2,2-3H3,(H,17,21).
What are the key properties of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide?
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide has a molecular weight of 312.33 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide is sourced from PubChem (CID 27741139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).