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

C22H20F5N5O — CID 118376274

IUPACN-[N'-tert-butyl-N-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
SMILESCC(C)(C)/N=C(\NC(=O)c1ccc(F)c(F)c1)Nc1cc(-c2cccc(C(F)(F)F)c2)[nH]n1
InChIInChI=1S/C22H20F5N5O/c1-21(2,3)30-20(29-19(33)13-7-8-15(23)16(24)10-13)28-18-11-17(31-32-18)12-5-4-6-14(9-12)22(25,26)27/h4-11H,1-3H3,(H3,28,29,30,31,32,33)
InChIKeyCXXAZBPZBNQOGW-UHFFFAOYSA-N
MW465.43 g/mol
LogP5.37
Rot. Bonds3

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

N-[N'-tert-butyl-N-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide (PubChem CID 118376274) has the molecular formula C22H20F5N5O and a molecular weight of 465.43 g/mol. Its IUPAC name is N-[N'-tert-butyl-N-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[N'-tert-butyl-N-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
PubChem CID118376274
Molecular FormulaC22H20F5N5O
Molecular Weight465.43 g/mol
Exact Mass465.16
IUPAC NameN-[N'-tert-butyl-N-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
SMILESCC(C)(C)/N=C(\NC(=O)c1ccc(F)c(F)c1)Nc1cc(-c2cccc(C(F)(F)F)c2)[nH]n1
InChIInChI=1S/C22H20F5N5O/c1-21(2,3)30-20(29-19(33)13-7-8-15(23)16(24)10-13)28-18-11-17(31-32-18)12-5-4-6-14(9-12)22(25,26)27/h4-11H,1-3H3,(H3,28,29,30,31,32,33)
InChIKeyCXXAZBPZBNQOGW-UHFFFAOYSA-N
XLogP5.37
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.43
LogP ≤ 55.37
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

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
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
N1-(3-phenyl-1H-pyrazol-5-yl)-2-fluorobenzamide
CID 339733

Frequently Asked Questions

What is the IUPAC name of N-[N'-tert-butyl-N-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
The IUPAC name of N-[N'-tert-butyl-N-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide (CID 118376274) is N-[N'-tert-butyl-N-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[N'-tert-butyl-N-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[N'-tert-butyl-N-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide is CC(C)(C)/N=C(\NC(=O)c1ccc(F)c(F)c1)Nc1cc(-c2cccc(C(F)(F)F)c2)[nH]n1.
What is the InChIKey of N-[N'-tert-butyl-N-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
The InChIKey is CXXAZBPZBNQOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5N5O/c1-21(2,3)30-20(29-19(33)13-7-8-15(23)16(24)10-13)28-18-11-17(31-32-18)12-5-4-6-14(9-12)22(25,26)27/h4-11H,1-3H3,(H3,28,29,30,31,32,33).
What are the key properties of N-[N'-tert-butyl-N-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
N-[N'-tert-butyl-N-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide has a molecular weight of 465.43 g/mol, XLogP of 5.37, 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-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 118376274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).