N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide

C23H25ClFN5O — CID 46294802

IUPACN-[N-(4-chloro-2-methylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide
SMILESCc1cc(Cl)ccc1N/C(=N/CCc1c(C)nn(C)c1C)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C23H25ClFN5O/c1-14-13-18(24)7-10-21(14)27-23(28-22(31)17-5-8-19(25)9-6-17)26-12-11-20-15(2)29-30(4)16(20)3/h5-10,13H,11-12H2,1-4H3,(H2,26,27,28,31)
InChIKeyBTLDUQWYCVLUTD-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.58
Rot. Bonds5

About N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide

N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide (PubChem CID 46294802) has the molecular formula C23H25ClFN5O and a molecular weight of 441.94 g/mol. Its IUPAC name is N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[N-(4-chloro-2-methylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide
PubChem CID46294802
Molecular FormulaC23H25ClFN5O
Molecular Weight441.94 g/mol
Exact Mass441.17
IUPAC NameN-[N-(4-chloro-2-methylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide
SMILESCc1cc(Cl)ccc1N/C(=N/CCc1c(C)nn(C)c1C)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C23H25ClFN5O/c1-14-13-18(24)7-10-21(14)27-23(28-22(31)17-5-8-19(25)9-6-17)26-12-11-20-15(2)29-30(4)16(20)3/h5-10,13H,11-12H2,1-4H3,(H2,26,27,28,31)
InChIKeyBTLDUQWYCVLUTD-UHFFFAOYSA-N
XLogP4.58
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.58
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-chloro-N-[N-(2,4-dimethylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294581
4-fluoro-N-[N-(2-fluorophenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294688
4-tert-butyl-N-[N-(4-chloro-2-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293355
N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-methoxybenzamide
CID 46294505
N-[N-(3-chlorophenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294644
N-[N-(4-ethoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide
CID 46294521
N-[N-(2,4-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4-difluorobenzamide
CID 46293558
3,4-difluoro-N-[N-(3-methylsulfanylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294695
3-chloro-N-[N-(4-methylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294611
N-[N-(2-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-methylbenzamide
CID 46294666
3-chloro-N-[N-(2,4-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293365
N-[N-(3-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 46294557

Frequently Asked Questions

What is the IUPAC name of N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide?
The IUPAC name of N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide (CID 46294802) is N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide.
What is the SMILES notation for N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide?
The canonical SMILES for N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide is Cc1cc(Cl)ccc1N/C(=N/CCc1c(C)nn(C)c1C)NC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide?
The InChIKey is BTLDUQWYCVLUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O/c1-14-13-18(24)7-10-21(14)27-23(28-22(31)17-5-8-19(25)9-6-17)26-12-11-20-15(2)29-30(4)16(20)3/h5-10,13H,11-12H2,1-4H3,(H2,26,27,28,31).
What are the key properties of N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide?
N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide has a molecular weight of 441.94 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide is sourced from PubChem (CID 46294802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).