(2S)-N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide

C20H21ClF3N5O — CID 76902964

IUPAC(2S)-N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide
SMILESCc1nc(C(F)(F)F)cn1[C@@H](C)C(=O)Nc1cnn(-c2ccc(Cl)cc2)c1C(C)C
InChIInChI=1S/C20H21ClF3N5O/c1-11(2)18-16(9-25-29(18)15-7-5-14(21)6-8-15)27-19(30)12(3)28-10-17(20(22,23)24)26-13(28)4/h5-12H,1-4H3,(H,27,30)/t12-/m0/s1
InChIKeyJPCGCUWXGQUESF-LBPRGKRZSA-N
MW439.87 g/mol
LogP5.37
Rot. Bonds5

About (2S)-N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide

(2S)-N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide (PubChem CID 76902964) has the molecular formula C20H21ClF3N5O and a molecular weight of 439.87 g/mol. Its IUPAC name is (2S)-N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide
PubChem CID76902964
Molecular FormulaC20H21ClF3N5O
Molecular Weight439.87 g/mol
Exact Mass439.14
IUPAC Name(2S)-N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide
SMILESCc1nc(C(F)(F)F)cn1[C@@H](C)C(=O)Nc1cnn(-c2ccc(Cl)cc2)c1C(C)C
InChIInChI=1S/C20H21ClF3N5O/c1-11(2)18-16(9-25-29(18)15-7-5-14(21)6-8-15)27-19(30)12(3)28-10-17(20(22,23)24)26-13(28)4/h5-12H,1-4H3,(H,27,30)/t12-/m0/s1
InChIKeyJPCGCUWXGQUESF-LBPRGKRZSA-N
XLogP5.37
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.87
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide?
The IUPAC name of (2S)-N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide (CID 76902964) is (2S)-N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide?
The canonical SMILES for (2S)-N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide is Cc1nc(C(F)(F)F)cn1[C@@H](C)C(=O)Nc1cnn(-c2ccc(Cl)cc2)c1C(C)C.
What is the InChIKey of (2S)-N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide?
The InChIKey is JPCGCUWXGQUESF-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21ClF3N5O/c1-11(2)18-16(9-25-29(18)15-7-5-14(21)6-8-15)27-19(30)12(3)28-10-17(20(22,23)24)26-13(28)4/h5-12H,1-4H3,(H,27,30)/t12-/m0/s1.
What are the key properties of (2S)-N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide?
(2S)-N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide has a molecular weight of 439.87 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide is sourced from PubChem (CID 76902964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).