3,4-difluoro-N-[N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide

C22H23F2N5O2 — CID 57383286

IUPAC3,4-difluoro-N-[N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide
SMILESCC(C)C/N=C(\NC(=O)c1ccc(F)c(F)c1)Nc1cc(-c2ccc(CO)cc2)[nH]n1
InChIInChI=1S/C22H23F2N5O2/c1-13(2)11-25-22(27-21(31)16-7-8-17(23)18(24)9-16)26-20-10-19(28-29-20)15-5-3-14(12-30)4-6-15/h3-10,13,30H,11-12H2,1-2H3,(H3,25,26,27,28,29,31)
InChIKeyYMKFEMRAAKVLNY-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.70
Rot. Bonds6

About 3,4-difluoro-N-[N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide

3,4-difluoro-N-[N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide (PubChem CID 57383286) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is 3,4-difluoro-N-[N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide
PubChem CID57383286
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC Name3,4-difluoro-N-[N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide
SMILESCC(C)C/N=C(\NC(=O)c1ccc(F)c(F)c1)Nc1cc(-c2ccc(CO)cc2)[nH]n1
InChIInChI=1S/C22H23F2N5O2/c1-13(2)11-25-22(27-21(31)16-7-8-17(23)18(24)9-16)26-20-10-19(28-29-20)15-5-3-14(12-30)4-6-15/h3-10,13,30H,11-12H2,1-2H3,(H3,25,26,27,28,29,31)
InChIKeyYMKFEMRAAKVLNY-UHFFFAOYSA-N
XLogP3.70
TPSA102.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,4-difluoro-N-[N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide 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-Phenylacetamidoaminopyrazole deriv. 38
CID 5331006
3-Methyl-4-({3-[3-Methyl-5-(Trifluoromethyl)phenyl]-1h-Pyrazol-5-Yl}carbamoyl)benzoic Acid
CID 91801171
7-(hydroxymethyl)-2-isopropyl-4-(3-methyl-1H-pyrazol-5-ylamino)phthalazin-1(2H)-one
CID 11602075
4-[2-[5-hydroxy-3-phenyl-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]pyrazol-4-yl]ethyl]benzoic acid
CID 163202328
2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-phenyl-1H-pyrazol-3-yl)butanamide
CID 10047400
2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-phenyl-1H-pyrazol-3-yl)propanamide
CID 10318784
2-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl]amino]-N-(5-phenyl-1H-pyrazol-3-yl)propanamide
CID 11743514
N-[5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)benzamide
CID 46221926
N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-4-fluorobenzamide
CID 57382730
N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(3-ethoxypropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 57382734
N-[N'-cyclopentyl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 57382820
N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 57382821

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide (CID 57383286) is 3,4-difluoro-N-[N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide is CC(C)C/N=C(\NC(=O)c1ccc(F)c(F)c1)Nc1cc(-c2ccc(CO)cc2)[nH]n1.
What is the InChIKey of 3,4-difluoro-N-[N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide?
The InChIKey is YMKFEMRAAKVLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c1-13(2)11-25-22(27-21(31)16-7-8-17(23)18(24)9-16)26-20-10-19(28-29-20)15-5-3-14(12-30)4-6-15/h3-10,13,30H,11-12H2,1-2H3,(H3,25,26,27,28,29,31).
What are the key properties of 3,4-difluoro-N-[N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide?
3,4-difluoro-N-[N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide has a molecular weight of 427.46 g/mol, XLogP of 3.70, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide is sourced from PubChem (CID 57383286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).