N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]pent-4-enamide

C24H25ClF3N5O — CID 86724379

IUPACN-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]pent-4-enamide
SMILESC=CCC(C(=O)Nc1cnn(-c2ccc(Cl)cc2)c1C(C)C)n1c(C)nc(C(F)(F)F)c1C=C
InChIInChI=1S/C24H25ClF3N5O/c1-6-8-20(32-15(5)30-22(19(32)7-2)24(26,27)28)23(34)31-18-13-29-33(21(18)14(3)4)17-11-9-16(25)10-12-17/h6-7,9-14,20H,1-2,8H2,3-5H3,(H,31,34)
InChIKeyMBVJURIIXKLEKE-UHFFFAOYSA-N
MW491.95 g/mol
LogP6.57
Rot. Bonds8

About N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]pent-4-enamide

N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]pent-4-enamide (PubChem CID 86724379) has the molecular formula C24H25ClF3N5O and a molecular weight of 491.95 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]pent-4-enamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]pent-4-enamide
PubChem CID86724379
Molecular FormulaC24H25ClF3N5O
Molecular Weight491.95 g/mol
Exact Mass491.17
IUPAC NameN-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]pent-4-enamide
SMILESC=CCC(C(=O)Nc1cnn(-c2ccc(Cl)cc2)c1C(C)C)n1c(C)nc(C(F)(F)F)c1C=C
InChIInChI=1S/C24H25ClF3N5O/c1-6-8-20(32-15(5)30-22(19(32)7-2)24(26,27)28)23(34)31-18-13-29-33(21(18)14(3)4)17-11-9-16(25)10-12-17/h6-7,9-14,20H,1-2,8H2,3-5H3,(H,31,34)
InChIKeyMBVJURIIXKLEKE-UHFFFAOYSA-N
XLogP6.57
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.95
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]pent-4-enamide?
The IUPAC name of N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]pent-4-enamide (CID 86724379) is N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]pent-4-enamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]pent-4-enamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]pent-4-enamide is C=CCC(C(=O)Nc1cnn(-c2ccc(Cl)cc2)c1C(C)C)n1c(C)nc(C(F)(F)F)c1C=C.
What is the InChIKey of N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]pent-4-enamide?
The InChIKey is MBVJURIIXKLEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N5O/c1-6-8-20(32-15(5)30-22(19(32)7-2)24(26,27)28)23(34)31-18-13-29-33(21(18)14(3)4)17-11-9-16(25)10-12-17/h6-7,9-14,20H,1-2,8H2,3-5H3,(H,31,34).
What are the key properties of N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]pent-4-enamide?
N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]pent-4-enamide has a molecular weight of 491.95 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]pent-4-enamide is sourced from PubChem (CID 86724379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).