2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]acetamide

C17H18N6O3 — CID 55728986

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]acetamide
SMILESCc1nn(CC(=O)NCc2ccc(-c3ccn[nH]3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H18N6O3/c1-11-17(23(25)26)12(2)22(21-11)10-16(24)18-9-13-3-5-14(6-4-13)15-7-8-19-20-15/h3-8H,9-10H2,1-2H3,(H,18,24)(H,19,20)
InChIKeyVWSIIGJCSMODDH-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.11
Rot. Bonds6

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]acetamide (PubChem CID 55728986) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]acetamide
PubChem CID55728986
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]acetamide
SMILESCc1nn(CC(=O)NCc2ccc(-c3ccn[nH]3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H18N6O3/c1-11-17(23(25)26)12(2)22(21-11)10-16(24)18-9-13-3-5-14(6-4-13)15-7-8-19-20-15/h3-8H,9-10H2,1-2H3,(H,18,24)(H,19,20)
InChIKeyVWSIIGJCSMODDH-UHFFFAOYSA-N
XLogP2.11
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.11
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-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]acetamide
CID 55586486
N-[4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide
CID 51332852
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 17407098
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methyl-1H-pyrazol-5-yl)acetamide
CID 115629995
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-phenylpropyl)acetamide
CID 2100313
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-hydroxypropyl)acetamide
CID 43390149
N-[(4-chlorophenyl)methyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfonyl]acetamide
CID 19590093
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852231
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methylpyrazol-3-yl)methyl]propanamide
CID 19557805
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3-diphenylpropyl)acetamide
CID 2563974
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-ethoxypropyl)acetamide
CID 19515867
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 841675

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]acetamide (CID 55728986) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]acetamide is Cc1nn(CC(=O)NCc2ccc(-c3ccn[nH]3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]acetamide?
The InChIKey is VWSIIGJCSMODDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-11-17(23(25)26)12(2)22(21-11)10-16(24)18-9-13-3-5-14(6-4-13)15-7-8-19-20-15/h3-8H,9-10H2,1-2H3,(H,18,24)(H,19,20).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]acetamide has a molecular weight of 354.37 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 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-[[4-(1H-pyrazol-5-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 55728986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).