2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide

C17H17ClN6O3 — CID 19529423

IUPAC2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide
SMILESCc1cccc(Cn2cc(NC(=O)Cn3nc([N+](=O)[O-])c(Cl)c3C)cn2)c1
InChIInChI=1S/C17H17ClN6O3/c1-11-4-3-5-13(6-11)8-22-9-14(7-19-22)20-15(25)10-23-12(2)16(18)17(21-23)24(26)27/h3-7,9H,8,10H2,1-2H3,(H,20,25)
InChIKeyQSXWSVWNUPRPHZ-UHFFFAOYSA-N
MW388.82 g/mol
LogP2.95
Rot. Bonds6

About 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide (PubChem CID 19529423) has the molecular formula C17H17ClN6O3 and a molecular weight of 388.82 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide
PubChem CID19529423
Molecular FormulaC17H17ClN6O3
Molecular Weight388.82 g/mol
Exact Mass388.11
IUPAC Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide
SMILESCc1cccc(Cn2cc(NC(=O)Cn3nc([N+](=O)[O-])c(Cl)c3C)cn2)c1
InChIInChI=1S/C17H17ClN6O3/c1-11-4-3-5-13(6-11)8-22-9-14(7-19-22)20-15(25)10-23-12(2)16(18)17(21-23)24(26)27/h3-7,9H,8,10H2,1-2H3,(H,20,25)
InChIKeyQSXWSVWNUPRPHZ-UHFFFAOYSA-N
XLogP2.95
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19529960
2-(4-chloro-5-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide
CID 19520705
N-(1-benzylpyrazol-4-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19395788
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-(methoxymethyl)pyrazol-4-yl]acetamide
CID 19529510
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19519338
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19525394
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19529260
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522682
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19529690
N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide
CID 19336158
2-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
CID 19522577
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 993821

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide?
The IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide (CID 19529423) is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide?
The canonical SMILES for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide is Cc1cccc(Cn2cc(NC(=O)Cn3nc([N+](=O)[O-])c(Cl)c3C)cn2)c1.
What is the InChIKey of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide?
The InChIKey is QSXWSVWNUPRPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O3/c1-11-4-3-5-13(6-11)8-22-9-14(7-19-22)20-15(25)10-23-12(2)16(18)17(21-23)24(26)27/h3-7,9H,8,10H2,1-2H3,(H,20,25).
What are the key properties of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide?
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide has a molecular weight of 388.82 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 19529423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).