N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,4-difluorobenzamide

C21H20F3N5O — CID 123659398

IUPACN-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,4-difluorobenzamide
SMILESCC(C)(C)/N=C(/NC(=O)c1ccc(F)cc1F)Nc1cc(-c2ccc(F)cc2)[nH]n1
InChIInChI=1S/C21H20F3N5O/c1-21(2,3)27-20(26-19(30)15-9-8-14(23)10-16(15)24)25-18-11-17(28-29-18)12-4-6-13(22)7-5-12/h4-11H,1-3H3,(H3,25,26,27,28,29,30)
InChIKeyBOSNUQXHSOLVQP-UHFFFAOYSA-N
MW415.42 g/mol
LogP4.49
Rot. Bonds3

About N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,4-difluorobenzamide

N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,4-difluorobenzamide (PubChem CID 123659398) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,4-difluorobenzamide
PubChem CID123659398
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC NameN-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,4-difluorobenzamide
SMILESCC(C)(C)/N=C(/NC(=O)c1ccc(F)cc1F)Nc1cc(-c2ccc(F)cc2)[nH]n1
InChIInChI=1S/C21H20F3N5O/c1-21(2,3)27-20(26-19(30)15-9-8-14(23)10-16(15)24)25-18-11-17(28-29-18)12-4-6-13(22)7-5-12/h4-11H,1-3H3,(H3,25,26,27,28,29,30)
InChIKeyBOSNUQXHSOLVQP-UHFFFAOYSA-N
XLogP4.49
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.49
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'}

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Related Compounds

N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 162279571
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methoxybenzamide
CID 123394597
N-[N'-tert-butyl-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chloro-3-fluorobenzamide
CID 123153520
N-[N'-tert-butyl-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylpyrazole-3-carboxamide
CID 123356127
N-[N'-tert-butyl-N-[5-(difluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 67965727
N-[N'-tert-butyl-N-[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 67960645
N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]benzamide
CID 140931669
3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(4-methylcyclohexyl)carbamimidoyl]benzamide
CID 57383077
N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 123888700
2,4-dichloro-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]benzamide
CID 5348678
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-chlorothiophene-2-carboxamide
CID 118099837
N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloro-4-fluorobenzamide
CID 115603601

Frequently Asked Questions

What is the IUPAC name of N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,4-difluorobenzamide?
The IUPAC name of N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,4-difluorobenzamide (CID 123659398) is N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,4-difluorobenzamide is CC(C)(C)/N=C(/NC(=O)c1ccc(F)cc1F)Nc1cc(-c2ccc(F)cc2)[nH]n1.
What is the InChIKey of N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,4-difluorobenzamide?
The InChIKey is BOSNUQXHSOLVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O/c1-21(2,3)27-20(26-19(30)15-9-8-14(23)10-16(15)24)25-18-11-17(28-29-18)12-4-6-13(22)7-5-12/h4-11H,1-3H3,(H3,25,26,27,28,29,30).
What are the key properties of N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,4-difluorobenzamide?
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,4-difluorobenzamide has a molecular weight of 415.42 g/mol, XLogP of 4.49, 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-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,4-difluorobenzamide is sourced from PubChem (CID 123659398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).