N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide

C16H12ClF3N6O3 — CID 112814363

IUPACN-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCc1cc(NC(=O)Cn2cc([N+](=O)[O-])cn2)n(-c2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C16H12ClF3N6O3/c1-9-4-14(22-15(27)8-24-7-11(6-21-24)26(28)29)25(23-9)13-5-10(16(18,19)20)2-3-12(13)17/h2-7H,8H2,1H3,(H,22,27)
InChIKeyBWTCFQSDOUDTIK-UHFFFAOYSA-N
MW428.76 g/mol
LogP3.60
Rot. Bonds5

About N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide

N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 112814363) has the molecular formula C16H12ClF3N6O3 and a molecular weight of 428.76 g/mol. Its IUPAC name is N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID112814363
Molecular FormulaC16H12ClF3N6O3
Molecular Weight428.76 g/mol
Exact Mass428.06
IUPAC NameN-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCc1cc(NC(=O)Cn2cc([N+](=O)[O-])cn2)n(-c2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C16H12ClF3N6O3/c1-9-4-14(22-15(27)8-24-7-11(6-21-24)26(28)29)25(23-9)13-5-10(16(18,19)20)2-3-12(13)17/h2-7H,8H2,1H3,(H,22,27)
InChIKeyBWTCFQSDOUDTIK-UHFFFAOYSA-N
XLogP3.60
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.76
LogP ≤ 53.60
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-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 841219
N-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 78837959
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 55668477
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55519908
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2,5-dimethylpyrazole-3-carboxamide
CID 55871616
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516062
methyl 5-acetyl-2-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 71685534
3-acetamido-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-phenylpropanamide
CID 55520113
N-(2-chloro-5-nitrophenyl)-2-(4-methylpyrazol-1-yl)acetamide
CID 19526489
N-(3-chloro-2-methylphenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19515897
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-5-cyano-6-methylpyridine-2-carboxamide
CID 55608304
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 55507980

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide (CID 112814363) is N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide is Cc1cc(NC(=O)Cn2cc([N+](=O)[O-])cn2)n(-c2cc(C(F)(F)F)ccc2Cl)n1.
What is the InChIKey of N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is BWTCFQSDOUDTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N6O3/c1-9-4-14(22-15(27)8-24-7-11(6-21-24)26(28)29)25(23-9)13-5-10(16(18,19)20)2-3-12(13)17/h2-7H,8H2,1H3,(H,22,27).
What are the key properties of N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide?
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 428.76 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 112814363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).