N-[N-(3-chloro-4-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-(dimethylamino)benzamide

C23H26ClFN6O — CID 46293319

IUPACN-[N-(3-chloro-4-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-(dimethylamino)benzamide
SMILESCc1nn(C)c(C)c1C/N=C(\NC(=O)c1cccc(N(C)C)c1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H26ClFN6O/c1-14-19(15(2)31(5)29-14)13-26-23(27-17-9-10-21(25)20(24)12-17)28-22(32)16-7-6-8-18(11-16)30(3)4/h6-12H,13H2,1-5H3,(H2,26,27,28,32)
InChIKeyQRJADGVARPAYMK-UHFFFAOYSA-N
MW456.95 g/mol
LogP4.29
Rot. Bonds5

About N-[N-(3-chloro-4-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-(dimethylamino)benzamide

N-[N-(3-chloro-4-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-(dimethylamino)benzamide (PubChem CID 46293319) has the molecular formula C23H26ClFN6O and a molecular weight of 456.95 g/mol. Its IUPAC name is N-[N-(3-chloro-4-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[N-(3-chloro-4-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-(dimethylamino)benzamide
PubChem CID46293319
Molecular FormulaC23H26ClFN6O
Molecular Weight456.95 g/mol
Exact Mass456.18
IUPAC NameN-[N-(3-chloro-4-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-(dimethylamino)benzamide
SMILESCc1nn(C)c(C)c1C/N=C(\NC(=O)c1cccc(N(C)C)c1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H26ClFN6O/c1-14-19(15(2)31(5)29-14)13-26-23(27-17-9-10-21(25)20(24)12-17)28-22(32)16-7-6-8-18(11-16)30(3)4/h6-12H,13H2,1-5H3,(H2,26,27,28,32)
InChIKeyQRJADGVARPAYMK-UHFFFAOYSA-N
XLogP4.29
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[N-(3,4-dimethoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluorobenzamide
CID 46293613
4-acetamido-N-[N-(3-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293529
N-[N-(3-chloro-4-fluorophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46293020
3-chloro-N-[N-(2,4-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293365
4-acetamido-N-[N-(3-methylsulfanylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293526
3-chloro-N-[N-(4-methylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294611
4-tert-butyl-N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293340
N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46293459
N-[N-(3-chlorophenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294644
N-[N-(2,4-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4-difluorobenzamide
CID 46293558
4-tert-butyl-N-[N-(4-chloro-2-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293355
4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293527

Frequently Asked Questions

What is the IUPAC name of N-[N-(3-chloro-4-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-(dimethylamino)benzamide?
The IUPAC name of N-[N-(3-chloro-4-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-(dimethylamino)benzamide (CID 46293319) is N-[N-(3-chloro-4-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-(dimethylamino)benzamide.
What is the SMILES notation for N-[N-(3-chloro-4-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-(dimethylamino)benzamide?
The canonical SMILES for N-[N-(3-chloro-4-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-(dimethylamino)benzamide is Cc1nn(C)c(C)c1C/N=C(\NC(=O)c1cccc(N(C)C)c1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[N-(3-chloro-4-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-(dimethylamino)benzamide?
The InChIKey is QRJADGVARPAYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN6O/c1-14-19(15(2)31(5)29-14)13-26-23(27-17-9-10-21(25)20(24)12-17)28-22(32)16-7-6-8-18(11-16)30(3)4/h6-12H,13H2,1-5H3,(H2,26,27,28,32).
What are the key properties of N-[N-(3-chloro-4-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-(dimethylamino)benzamide?
N-[N-(3-chloro-4-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-(dimethylamino)benzamide has a molecular weight of 456.95 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3-chloro-4-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-(dimethylamino)benzamide is sourced from PubChem (CID 46293319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).