4-fluoro-N-[N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide

C22H23F2N5O2 — CID 67965733

IUPAC4-fluoro-N-[N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide
SMILESCOC[C@H](C)/N=C(\NC(=O)c1ccc(F)cc1)Nc1cc(-c2ccc(C)c(F)c2)[nH]n1
InChIInChI=1S/C22H23F2N5O2/c1-13-4-5-16(10-18(13)24)19-11-20(29-28-19)26-22(25-14(2)12-31-3)27-21(30)15-6-8-17(23)9-7-15/h4-11,14H,12H2,1-3H3,(H3,25,26,27,28,29,30)/t14-/m0/s1
InChIKeyJEOSVFHMQMNCHB-AWEZNQCLSA-N
MW427.46 g/mol
LogP3.90
Rot. Bonds6

About 4-fluoro-N-[N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide

4-fluoro-N-[N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide (PubChem CID 67965733) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-fluoro-N-[N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide
PubChem CID67965733
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC Name4-fluoro-N-[N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide
SMILESCOC[C@H](C)/N=C(\NC(=O)c1ccc(F)cc1)Nc1cc(-c2ccc(C)c(F)c2)[nH]n1
InChIInChI=1S/C22H23F2N5O2/c1-13-4-5-16(10-18(13)24)19-11-20(29-28-19)26-22(25-14(2)12-31-3)27-21(30)15-6-8-17(23)9-7-15/h4-11,14H,12H2,1-3H3,(H3,25,26,27,28,29,30)/t14-/m0/s1
InChIKeyJEOSVFHMQMNCHB-AWEZNQCLSA-N
XLogP3.90
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 ≤ 53.90
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'}

Analyze 4-fluoro-N-[N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]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. 39
CID 6538741
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
N1-(3-phenyl-1H-pyrazol-5-yl)benzamide
CID 339735
3-fluoro-N-[1-(4-fluorobenzyl)-3-methyl-1H-pyrazol-5-yl]benzamide
CID 1510447
2,4-difluoro-N-[[(5-methyl-1H-pyrazol-3-yl)amino]-oxomethyl]benzamide
CID 671564
2-(4-Fluorobenzyl)-4-(5-methyl-1H-pyrazol-3-ylamino)-2Hphthalazin-1-one
CID 11508531
2-(3,5-Difluorobenzyl)-4-(5-methyl-1H-pyrazol-3-ylamino)-2H-phthalazin-1-one
CID 11603072
2-(2,5-difluorobenzyl)-4-(5-methyl-1H-pyrazol-3-ylamino)phthalazin-1(2H)-one
CID 11667761
4-(5-Methyl-1H-pyrazol-3-ylamino)-2-[2-oxo-2-(4-trifluoromethylphenyl)ethyl]-2H-phthalazin-1-one
CID 21106491
N-(1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl)-4-methylbenzamide
CID 135753057
N-[1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl]-2-fluorobenzamide
CID 135753074

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide?
The IUPAC name of 4-fluoro-N-[N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide (CID 67965733) is 4-fluoro-N-[N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide?
The canonical SMILES for 4-fluoro-N-[N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide is COC[C@H](C)/N=C(\NC(=O)c1ccc(F)cc1)Nc1cc(-c2ccc(C)c(F)c2)[nH]n1.
What is the InChIKey of 4-fluoro-N-[N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide?
The InChIKey is JEOSVFHMQMNCHB-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c1-13-4-5-16(10-18(13)24)19-11-20(29-28-19)26-22(25-14(2)12-31-3)27-21(30)15-6-8-17(23)9-7-15/h4-11,14H,12H2,1-3H3,(H3,25,26,27,28,29,30)/t14-/m0/s1.
What are the key properties of 4-fluoro-N-[N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide?
4-fluoro-N-[N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide has a molecular weight of 427.46 g/mol, XLogP of 3.90, 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-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide is sourced from PubChem (CID 67965733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).