2-[5-(4-chlorophenyl)-4-isocyanato-4-methyl-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

C20H16ClF3N4O2 — CID 139633792

IUPAC2-[5-(4-chlorophenyl)-4-isocyanato-4-methyl-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCC1(N=C=O)CN(CC(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClF3N4O2/c1-19(25-12-29)11-28(27-18(19)13-2-6-15(21)7-3-13)10-17(30)26-16-8-4-14(5-9-16)20(22,23)24/h2-9H,10-11H2,1H3,(H,26,30)
InChIKeyCYXVZKXUMBQJDH-UHFFFAOYSA-N
MW436.82 g/mol
LogP4.11
Rot. Bonds5

About 2-[5-(4-chlorophenyl)-4-isocyanato-4-methyl-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[5-(4-chlorophenyl)-4-isocyanato-4-methyl-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 139633792) has the molecular formula C20H16ClF3N4O2 and a molecular weight of 436.82 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-4-isocyanato-4-methyl-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-4-isocyanato-4-methyl-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID139633792
Molecular FormulaC20H16ClF3N4O2
Molecular Weight436.82 g/mol
Exact Mass436.09
IUPAC Name2-[5-(4-chlorophenyl)-4-isocyanato-4-methyl-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCC1(N=C=O)CN(CC(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClF3N4O2/c1-19(25-12-29)11-28(27-18(19)13-2-6-15(21)7-3-13)10-17(30)26-16-8-4-14(5-9-16)20(22,23)24/h2-9H,10-11H2,1H3,(H,26,30)
InChIKeyCYXVZKXUMBQJDH-UHFFFAOYSA-N
XLogP4.11
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.82
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-4-isocyanato-4-methyl-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[5-(4-chlorophenyl)-4-isocyanato-4-methyl-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 139633792) is 2-[5-(4-chlorophenyl)-4-isocyanato-4-methyl-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-4-isocyanato-4-methyl-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[5-(4-chlorophenyl)-4-isocyanato-4-methyl-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is CC1(N=C=O)CN(CC(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-4-isocyanato-4-methyl-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is CYXVZKXUMBQJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O2/c1-19(25-12-29)11-28(27-18(19)13-2-6-15(21)7-3-13)10-17(30)26-16-8-4-14(5-9-16)20(22,23)24/h2-9H,10-11H2,1H3,(H,26,30).
What are the key properties of 2-[5-(4-chlorophenyl)-4-isocyanato-4-methyl-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[5-(4-chlorophenyl)-4-isocyanato-4-methyl-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 436.82 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-4-isocyanato-4-methyl-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 139633792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).