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

C23H23FN6O2 — CID 57382863

IUPAC3-cyano-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)c1cccc(C#N)c1)Nc1cc(-c2ccc(F)cc2)[nH]n1
InChIInChI=1S/C23H23FN6O2/c1-23(2,14-32-3)28-22(27-21(31)17-6-4-5-15(11-17)13-25)26-20-12-19(29-30-20)16-7-9-18(24)10-8-16/h4-12H,14H2,1-3H3,(H3,26,27,28,29,30,31)
InChIKeySDZPBLZSQDXPQN-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.71
Rot. Bonds6

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

3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methoxy-2-methylpropan-2-yl)carbamimidoyl]benzamide (PubChem CID 57382863) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is 3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methoxy-2-methylpropan-2-yl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methoxy-2-methylpropan-2-yl)carbamimidoyl]benzamide
PubChem CID57382863
Molecular FormulaC23H23FN6O2
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC Name3-cyano-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)c1cccc(C#N)c1)Nc1cc(-c2ccc(F)cc2)[nH]n1
InChIInChI=1S/C23H23FN6O2/c1-23(2,14-32-3)28-22(27-21(31)17-6-4-5-15(11-17)13-25)26-20-12-19(29-30-20)16-7-9-18(24)10-8-16/h4-12H,14H2,1-3H3,(H3,26,27,28,29,30,31)
InChIKeySDZPBLZSQDXPQN-UHFFFAOYSA-N
XLogP3.71
TPSA115.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
N1-(3-phenyl-1H-pyrazol-5-yl)-2-fluorobenzamide
CID 339733
N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(trifluoromethyl)benzamide
CID 135753094
3-ethyl-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide
CID 156208582
4-fluoro-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]benzamide
CID 846007
N-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-methylbenzamide
CID 846018
N-[3-(2-fluorophenyl)-1-phenyl-1H-pyrazol-5-yl]-3-methylbenzamide
CID 16030771
CID 163196451
CID 163196451
N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-phenylbenzamide
CID 168270876
N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-fluoro-3-methylbenzamide
CID 168291395
3-cyano-N-{1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-3-yl}benzamide
CID 91888089
2-fluoro-N-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]benzamide
CID 729687

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methoxy-2-methylpropan-2-yl)carbamimidoyl]benzamide?
The IUPAC name of 3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methoxy-2-methylpropan-2-yl)carbamimidoyl]benzamide (CID 57382863) is 3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methoxy-2-methylpropan-2-yl)carbamimidoyl]benzamide.
What is the SMILES notation for 3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methoxy-2-methylpropan-2-yl)carbamimidoyl]benzamide?
The canonical SMILES for 3-cyano-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)c1cccc(C#N)c1)Nc1cc(-c2ccc(F)cc2)[nH]n1.
What is the InChIKey of 3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methoxy-2-methylpropan-2-yl)carbamimidoyl]benzamide?
The InChIKey is SDZPBLZSQDXPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O2/c1-23(2,14-32-3)28-22(27-21(31)17-6-4-5-15(11-17)13-25)26-20-12-19(29-30-20)16-7-9-18(24)10-8-16/h4-12H,14H2,1-3H3,(H3,26,27,28,29,30,31).
What are the key properties of 3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methoxy-2-methylpropan-2-yl)carbamimidoyl]benzamide?
3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methoxy-2-methylpropan-2-yl)carbamimidoyl]benzamide has a molecular weight of 434.48 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methoxy-2-methylpropan-2-yl)carbamimidoyl]benzamide is sourced from PubChem (CID 57382863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).