4-[3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide

C21H19Cl3N4O — CID 58192548

IUPAC4-[3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCC(=O)c2c(C)nn(Cc3c(Cl)cccc3Cl)c2Cl)cc1
InChIInChI=1S/C21H19Cl3N4O/c1-12-19(18(29)10-7-13-5-8-14(9-6-13)21(25)26)20(24)28(27-12)11-15-16(22)3-2-4-17(15)23/h2-6,8-9H,7,10-11H2,1H3,(H3,25,26)
InChIKeyZQFXBEIHBNIRSH-UHFFFAOYSA-N
MW449.77 g/mol
LogP5.30
Rot. Bonds7

About 4-[3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide

4-[3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide (PubChem CID 58192548) has the molecular formula C21H19Cl3N4O and a molecular weight of 449.77 g/mol. Its IUPAC name is 4-[3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide
PubChem CID58192548
Molecular FormulaC21H19Cl3N4O
Molecular Weight449.77 g/mol
Exact Mass448.06
IUPAC Name4-[3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCC(=O)c2c(C)nn(Cc3c(Cl)cccc3Cl)c2Cl)cc1
InChIInChI=1S/C21H19Cl3N4O/c1-12-19(18(29)10-7-13-5-8-14(9-6-13)21(25)26)20(24)28(27-12)11-15-16(22)3-2-4-17(15)23/h2-6,8-9H,7,10-11H2,1H3,(H3,25,26)
InChIKeyZQFXBEIHBNIRSH-UHFFFAOYSA-N
XLogP5.30
TPSA84.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.77
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-[2-chloro-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrol-3-yl]-3-oxopropyl]benzenecarboximidamide
CID 58571214
4-[3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide
CID 58192563
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
1-benzyl-4-carbamimidoyl-3-methylpyrazole-5-carboxylic acid
CID 174543597
N-(2-amino-2-oxoethyl)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide
CID 78820089
[[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]urea
CID 2690830
[2-(4-methoxyphenyl)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 42988978
4-[3-oxo-3-(2-phenyl-1,3-thiazol-5-yl)propyl]benzenecarboximidamide
CID 58192567
[2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355652
N-[(4-carbamimidoylphenyl)methyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 155484117
1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 61496120
[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate
CID 70064762

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide?
The IUPAC name of 4-[3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide (CID 58192548) is 4-[3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide.
What is the SMILES notation for 4-[3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide?
The canonical SMILES for 4-[3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CCC(=O)c2c(C)nn(Cc3c(Cl)cccc3Cl)c2Cl)cc1.
What is the InChIKey of 4-[3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide?
The InChIKey is ZQFXBEIHBNIRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3N4O/c1-12-19(18(29)10-7-13-5-8-14(9-6-13)21(25)26)20(24)28(27-12)11-15-16(22)3-2-4-17(15)23/h2-6,8-9H,7,10-11H2,1H3,(H3,25,26).
What are the key properties of 4-[3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide?
4-[3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide has a molecular weight of 449.77 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide is sourced from PubChem (CID 58192548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).