N-[N'-butan-2-yl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide

C22H23F2N5O — CID 67965813

IUPACN-[N'-butan-2-yl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
SMILESCCC(C)/N=C(\NC(=O)c1ccc(F)cc1)Nc1cc(-c2ccc(C)c(F)c2)[nH]n1
InChIInChI=1S/C22H23F2N5O/c1-4-14(3)25-22(27-21(30)15-7-9-17(23)10-8-15)26-20-12-19(28-29-20)16-6-5-13(2)18(24)11-16/h5-12,14H,4H2,1-3H3,(H3,25,26,27,28,29,30)
InChIKeyMKAVIAVSIFIVIH-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.66
Rot. Bonds5

About N-[N'-butan-2-yl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide

N-[N'-butan-2-yl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide (PubChem CID 67965813) has the molecular formula C22H23F2N5O and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[N'-butan-2-yl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[N'-butan-2-yl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
PubChem CID67965813
Molecular FormulaC22H23F2N5O
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC NameN-[N'-butan-2-yl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
SMILESCCC(C)/N=C(\NC(=O)c1ccc(F)cc1)Nc1cc(-c2ccc(C)c(F)c2)[nH]n1
InChIInChI=1S/C22H23F2N5O/c1-4-14(3)25-22(27-21(30)15-7-9-17(23)10-8-15)26-20-12-19(28-29-20)16-6-5-13(2)18(24)11-16/h5-12,14H,4H2,1-3H3,(H3,25,26,27,28,29,30)
InChIKeyMKAVIAVSIFIVIH-UHFFFAOYSA-N
XLogP4.66
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.66
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-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
CID 4156919
N-(1-methyl-3-phenylpyrazol-5-yl)benzamide
CID 2814962
4-{[(5-cyclopropyl-1H-pyrazol-3-yl)carbamoyl]methyl}benzamide
CID 5330999
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-phenylphenyl)acetamide
CID 5331003
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'-butan-2-yl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide?
The IUPAC name of N-[N'-butan-2-yl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide (CID 67965813) is N-[N'-butan-2-yl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide.
What is the SMILES notation for N-[N'-butan-2-yl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide?
The canonical SMILES for N-[N'-butan-2-yl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide is CCC(C)/N=C(\NC(=O)c1ccc(F)cc1)Nc1cc(-c2ccc(C)c(F)c2)[nH]n1.
What is the InChIKey of N-[N'-butan-2-yl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide?
The InChIKey is MKAVIAVSIFIVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O/c1-4-14(3)25-22(27-21(30)15-7-9-17(23)10-8-15)26-20-12-19(28-29-20)16-6-5-13(2)18(24)11-16/h5-12,14H,4H2,1-3H3,(H3,25,26,27,28,29,30).
What are the key properties of N-[N'-butan-2-yl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide?
N-[N'-butan-2-yl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide has a molecular weight of 411.46 g/mol, XLogP of 4.66, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-butan-2-yl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide is sourced from PubChem (CID 67965813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).