4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methoxy-2-methylpropan-2-yl)carbamimidoyl]benzamide

C22H23F2N5O2 — CID 57382864

IUPAC4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methoxy-2-methylpropan-2-yl)carbamimidoyl]benzamide
SMILESCOCC(C)(C)/N=C(\NC(=O)c1ccc(F)cc1)Nc1cc(-c2ccc(F)cc2)[nH]n1
InChIInChI=1S/C22H23F2N5O2/c1-22(2,13-31-3)27-21(26-20(30)15-6-10-17(24)11-7-15)25-19-12-18(28-29-19)14-4-8-16(23)9-5-14/h4-12H,13H2,1-3H3,(H3,25,26,27,28,29,30)
InChIKeyHYHDXZATPXRTKP-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.98
Rot. Bonds6

About 4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methoxy-2-methylpropan-2-yl)carbamimidoyl]benzamide

4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methoxy-2-methylpropan-2-yl)carbamimidoyl]benzamide (PubChem CID 57382864) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methoxy-2-methylpropan-2-yl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methoxy-2-methylpropan-2-yl)carbamimidoyl]benzamide
PubChem CID57382864
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC Name4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methoxy-2-methylpropan-2-yl)carbamimidoyl]benzamide
SMILESCOCC(C)(C)/N=C(\NC(=O)c1ccc(F)cc1)Nc1cc(-c2ccc(F)cc2)[nH]n1
InChIInChI=1S/C22H23F2N5O2/c1-22(2,13-31-3)27-21(26-20(30)15-6-10-17(24)11-7-15)25-19-12-18(28-29-19)14-4-8-16(23)9-5-14/h4-12H,13H2,1-3H3,(H3,25,26,27,28,29,30)
InChIKeyHYHDXZATPXRTKP-UHFFFAOYSA-N
XLogP3.98
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.98
H-Bond Donors ≤ 53
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

N-(1-methyl-3-phenylpyrazol-5-yl)benzamide
CID 2814962
3-Phenylacetamidoaminopyrazole deriv. 39
CID 6538741
Benzamide, N-(5-methyl-1H-pyrazol-3-yl)-
CID 4247366
N-[1-(3-fluorophenyl)-3-methyl-1H-pyrazol-5-yl]-2-methylbenzamide
CID 1508258
N1-(3-phenyl-1H-pyrazol-5-yl)-2-fluorobenzamide
CID 339733
N1-(3-phenyl-1H-pyrazol-5-yl)benzamide
CID 339735
n-(1,3-Diphenyl-1h-pyrazol-5-yl)-4-fluorobenzamide
CID 11164167
3-fluoro-N-[1-(4-fluorobenzyl)-3-methyl-1H-pyrazol-5-yl]benzamide
CID 1510447
N1-[1-(tert-butyl)-3-methyl-1H-pyrazol-5-yl]-2-fluorobenzamide
CID 2818808
2,4-difluoro-N-[[(5-methyl-1H-pyrazol-3-yl)amino]-oxomethyl]benzamide
CID 671564
N-(2,5-Diphenyl-2H-pyrazol-3-yl)-3-fluoro-benzamide
CID 11451163
N-(1,3-diphenyl-1H-pyrazol-5-yl)-3,4-difluorobenzamide
CID 11222596

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methoxy-2-methylpropan-2-yl)carbamimidoyl]benzamide?
The IUPAC name of 4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methoxy-2-methylpropan-2-yl)carbamimidoyl]benzamide (CID 57382864) is 4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methoxy-2-methylpropan-2-yl)carbamimidoyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methoxy-2-methylpropan-2-yl)carbamimidoyl]benzamide?
The canonical SMILES for 4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methoxy-2-methylpropan-2-yl)carbamimidoyl]benzamide is COCC(C)(C)/N=C(\NC(=O)c1ccc(F)cc1)Nc1cc(-c2ccc(F)cc2)[nH]n1.
What is the InChIKey of 4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methoxy-2-methylpropan-2-yl)carbamimidoyl]benzamide?
The InChIKey is HYHDXZATPXRTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c1-22(2,13-31-3)27-21(26-20(30)15-6-10-17(24)11-7-15)25-19-12-18(28-29-19)14-4-8-16(23)9-5-14/h4-12H,13H2,1-3H3,(H3,25,26,27,28,29,30).
What are the key properties of 4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methoxy-2-methylpropan-2-yl)carbamimidoyl]benzamide?
4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methoxy-2-methylpropan-2-yl)carbamimidoyl]benzamide has a molecular weight of 427.46 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methoxy-2-methylpropan-2-yl)carbamimidoyl]benzamide is sourced from PubChem (CID 57382864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).