(3R)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one

C21H21ClF3N5O — CID 90219363

IUPAC(3R)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one
SMILESCc1nc(C(F)(F)F)cn1[C@@H]1CCN(c2cnn(-c3ccc(Cl)cc3)c2C(C)C)C1=O
InChIInChI=1S/C21H21ClF3N5O/c1-12(2)19-17(10-26-30(19)15-6-4-14(22)5-7-15)28-9-8-16(20(28)31)29-11-18(21(23,24)25)27-13(29)3/h4-7,10-12,16H,8-9H2,1-3H3/t16-/m1/s1
InChIKeyIBHWJBIXKDWHKW-MRXNPFEDSA-N
MW451.88 g/mol
LogP5.15
Rot. Bonds4

About (3R)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one

(3R)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one (PubChem CID 90219363) has the molecular formula C21H21ClF3N5O and a molecular weight of 451.88 g/mol. Its IUPAC name is (3R)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one
PubChem CID90219363
Molecular FormulaC21H21ClF3N5O
Molecular Weight451.88 g/mol
Exact Mass451.14
IUPAC Name(3R)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one
SMILESCc1nc(C(F)(F)F)cn1[C@@H]1CCN(c2cnn(-c3ccc(Cl)cc3)c2C(C)C)C1=O
InChIInChI=1S/C21H21ClF3N5O/c1-12(2)19-17(10-26-30(19)15-6-4-14(22)5-7-15)28-9-8-16(20(28)31)29-11-18(21(23,24)25)27-13(29)3/h4-7,10-12,16H,8-9H2,1-3H3/t16-/m1/s1
InChIKeyIBHWJBIXKDWHKW-MRXNPFEDSA-N
XLogP5.15
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.88
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one?
The IUPAC name of (3R)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one (CID 90219363) is (3R)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one?
The canonical SMILES for (3R)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one is Cc1nc(C(F)(F)F)cn1[C@@H]1CCN(c2cnn(-c3ccc(Cl)cc3)c2C(C)C)C1=O.
What is the InChIKey of (3R)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one?
The InChIKey is IBHWJBIXKDWHKW-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21ClF3N5O/c1-12(2)19-17(10-26-30(19)15-6-4-14(22)5-7-15)28-9-8-16(20(28)31)29-11-18(21(23,24)25)27-13(29)3/h4-7,10-12,16H,8-9H2,1-3H3/t16-/m1/s1.
What are the key properties of (3R)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one?
(3R)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one has a molecular weight of 451.88 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 90219363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).