N-(2-acetylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide;1-(2-aminophenyl)ethanone;chloromethane;1,3,5-trimethylpyrazole-4-carbonyl chloride

C31H38Cl2N6O4 — CID 157199273

IUPACN-(2-acetylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide;1-(2-aminophenyl)ethanone;chloromethane;1,3,5-trimethylpyrazole-4-carbonyl chloride
SMILESCC(=O)c1ccccc1N.CC(=O)c1ccccc1NC(=O)c1c(C)nn(C)c1C.CCl.Cc1nn(C)c(C)c1C(=O)Cl
InChIInChI=1S/C15H17N3O2.C8H9NO.C7H9ClN2O.CH3Cl/c1-9-14(10(2)18(4)17-9)15(20)16-13-8-6-5-7-12(13)11(3)19;1-6(10)7-4-2-3-5-8(7)9;1-4-6(7(8)11)5(2)10(3)9-4;1-2/h5-8H,1-4H3,(H,16,20);2-5H,9H2,1H3;1-3H3;1H3
InChIKeyAQPNLAKUQNLHPA-UHFFFAOYSA-N
MW629.59 g/mol
LogP6.23
Rot. Bonds5

About N-(2-acetylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide;1-(2-aminophenyl)ethanone;chloromethane;1,3,5-trimethylpyrazole-4-carbonyl chloride

N-(2-acetylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide;1-(2-aminophenyl)ethanone;chloromethane;1,3,5-trimethylpyrazole-4-carbonyl chloride (PubChem CID 157199273) has the molecular formula C31H38Cl2N6O4 and a molecular weight of 629.59 g/mol. Its IUPAC name is N-(2-acetylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide;1-(2-aminophenyl)ethanone;chloromethane;1,3,5-trimethylpyrazole-4-carbonyl chloride.

Molecular Properties

Compound NameN-(2-acetylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide;1-(2-aminophenyl)ethanone;chloromethane;1,3,5-trimethylpyrazole-4-carbonyl chloride
PubChem CID157199273
Molecular FormulaC31H38Cl2N6O4
Molecular Weight629.59 g/mol
Exact Mass628.23
IUPAC NameN-(2-acetylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide;1-(2-aminophenyl)ethanone;chloromethane;1,3,5-trimethylpyrazole-4-carbonyl chloride
SMILESCC(=O)c1ccccc1N.CC(=O)c1ccccc1NC(=O)c1c(C)nn(C)c1C.CCl.Cc1nn(C)c(C)c1C(=O)Cl
InChIInChI=1S/C15H17N3O2.C8H9NO.C7H9ClN2O.CH3Cl/c1-9-14(10(2)18(4)17-9)15(20)16-13-8-6-5-7-12(13)11(3)19;1-6(10)7-4-2-3-5-8(7)9;1-4-6(7(8)11)5(2)10(3)9-4;1-2/h5-8H,1-4H3,(H,16,20);2-5H,9H2,1H3;1-3H3;1H3
InChIKeyAQPNLAKUQNLHPA-UHFFFAOYSA-N
XLogP6.23
TPSA141.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.59
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-(bromomethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 113274430
1,3,5-trimethyl-N-phenylpyrazole-4-carboxamide
CID 19281566
N-(5-amino-2,4-dimethylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 104757095
5-chloro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid
CID 28548365
N-(2,3-dimethylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 17423389
N-(2-amino-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742326
N-(2-benzoyl-4-chlorophenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 19281510
N-(2-bromo-4-methylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742902
N'-benzoyl-1,3,5-trimethylpyrazole-4-carbohydrazide
CID 24672088
4-methyl-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid
CID 28742531
N-(6-chloro-4-methyl-3-pyridinyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 113263016
N-[4-(aminomethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742269

Frequently Asked Questions

What is the IUPAC name of N-(2-acetylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide;1-(2-aminophenyl)ethanone;chloromethane;1,3,5-trimethylpyrazole-4-carbonyl chloride?
The IUPAC name of N-(2-acetylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide;1-(2-aminophenyl)ethanone;chloromethane;1,3,5-trimethylpyrazole-4-carbonyl chloride (CID 157199273) is N-(2-acetylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide;1-(2-aminophenyl)ethanone;chloromethane;1,3,5-trimethylpyrazole-4-carbonyl chloride.
What is the SMILES notation for N-(2-acetylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide;1-(2-aminophenyl)ethanone;chloromethane;1,3,5-trimethylpyrazole-4-carbonyl chloride?
The canonical SMILES for N-(2-acetylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide;1-(2-aminophenyl)ethanone;chloromethane;1,3,5-trimethylpyrazole-4-carbonyl chloride is CC(=O)c1ccccc1N.CC(=O)c1ccccc1NC(=O)c1c(C)nn(C)c1C.CCl.Cc1nn(C)c(C)c1C(=O)Cl.
What is the InChIKey of N-(2-acetylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide;1-(2-aminophenyl)ethanone;chloromethane;1,3,5-trimethylpyrazole-4-carbonyl chloride?
The InChIKey is AQPNLAKUQNLHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2.C8H9NO.C7H9ClN2O.CH3Cl/c1-9-14(10(2)18(4)17-9)15(20)16-13-8-6-5-7-12(13)11(3)19;1-6(10)7-4-2-3-5-8(7)9;1-4-6(7(8)11)5(2)10(3)9-4;1-2/h5-8H,1-4H3,(H,16,20);2-5H,9H2,1H3;1-3H3;1H3.
What are the key properties of N-(2-acetylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide;1-(2-aminophenyl)ethanone;chloromethane;1,3,5-trimethylpyrazole-4-carbonyl chloride?
N-(2-acetylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide;1-(2-aminophenyl)ethanone;chloromethane;1,3,5-trimethylpyrazole-4-carbonyl chloride has a molecular weight of 629.59 g/mol, XLogP of 6.23, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide;1-(2-aminophenyl)ethanone;chloromethane;1,3,5-trimethylpyrazole-4-carbonyl chloride is sourced from PubChem (CID 157199273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).