N-[N'-tert-butyl-N-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide

C22H23F2N5O — CID 118376393

IUPACN-[N'-tert-butyl-N-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
SMILESCc1cc(-c2cc(N/C(=N/C(C)(C)C)NC(=O)c3ccc(F)cc3)n[nH]2)ccc1F
InChIInChI=1S/C22H23F2N5O/c1-13-11-15(7-10-17(13)24)18-12-19(29-28-18)25-21(27-22(2,3)4)26-20(30)14-5-8-16(23)9-6-14/h5-12H,1-4H3,(H3,25,26,27,28,29,30)
InChIKeyAESQFPHBSLJXSD-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.66
Rot. Bonds3

About N-[N'-tert-butyl-N-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide

N-[N'-tert-butyl-N-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide (PubChem CID 118376393) has the molecular formula C22H23F2N5O and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[N'-tert-butyl-N-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[N'-tert-butyl-N-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
PubChem CID118376393
Molecular FormulaC22H23F2N5O
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC NameN-[N'-tert-butyl-N-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
SMILESCc1cc(-c2cc(N/C(=N/C(C)(C)C)NC(=O)c3ccc(F)cc3)n[nH]2)ccc1F
InChIInChI=1S/C22H23F2N5O/c1-13-11-15(7-10-17(13)24)18-12-19(29-28-18)25-21(27-22(2,3)4)26-20(30)14-5-8-16(23)9-6-14/h5-12H,1-4H3,(H3,25,26,27,28,29,30)
InChIKeyAESQFPHBSLJXSD-UHFFFAOYSA-N
XLogP4.66
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[N'-tert-butyl-N-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
CID 11245456
N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
CID 4156919
N-(1-methyl-3-phenylpyrazol-5-yl)benzamide
CID 2814962
N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-(trifluoromethyl)benzamide
CID 5330981
4-{[(5-cyclopropyl-1H-pyrazol-3-yl)carbamoyl]methyl}benzamide
CID 5330999
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(3-fluorophenyl)phenyl]acetamide
CID 5331004
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(3-methylphenyl)phenyl]acetamide
CID 5331005
3-Phenylacetamidoaminopyrazole deriv. 39
CID 6538741
4-[(5-Methyl-1h-Pyrazol-3-Yl)amino]-2-Phenylphthalazin-1(2h)-One
CID 11652621
Benzamide, N-(5-methyl-1H-pyrazol-3-yl)-
CID 4247366
N-[1-(3-fluorophenyl)-3-methyl-1H-pyrazol-5-yl]-2-methylbenzamide
CID 1508258
3-fluoro-N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]benzamide
CID 1510958

Frequently Asked Questions

What is the IUPAC name of N-[N'-tert-butyl-N-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide?
The IUPAC name of N-[N'-tert-butyl-N-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide (CID 118376393) is N-[N'-tert-butyl-N-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide.
What is the SMILES notation for N-[N'-tert-butyl-N-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide?
The canonical SMILES for N-[N'-tert-butyl-N-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide is Cc1cc(-c2cc(N/C(=N/C(C)(C)C)NC(=O)c3ccc(F)cc3)n[nH]2)ccc1F.
What is the InChIKey of N-[N'-tert-butyl-N-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide?
The InChIKey is AESQFPHBSLJXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O/c1-13-11-15(7-10-17(13)24)18-12-19(29-28-18)25-21(27-22(2,3)4)26-20(30)14-5-8-16(23)9-6-14/h5-12H,1-4H3,(H3,25,26,27,28,29,30).
What are the key properties of N-[N'-tert-butyl-N-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide?
N-[N'-tert-butyl-N-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide has a molecular weight of 411.46 g/mol, XLogP of 4.66, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-tert-butyl-N-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide is sourced from PubChem (CID 118376393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).