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

C22H25ClF3N5 — CID 152726349

IUPAC1-(4-chlorophenyl)-4-[3-methyl-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]-5-propan-2-ylpyrazole
SMILESCc1nc(C(F)(F)F)cn1C1(C)CCN(c2cnn(-c3ccc(Cl)cc3)c2C(C)C)C1
InChIInChI=1S/C22H25ClF3N5/c1-14(2)20-18(11-27-31(20)17-7-5-16(23)6-8-17)29-10-9-21(4,13-29)30-12-19(22(24,25)26)28-15(30)3/h5-8,11-12,14H,9-10,13H2,1-4H3
InChIKeyZWRHWNSMIALTGS-UHFFFAOYSA-N
MW451.92 g/mol
LogP5.80
Rot. Bonds4

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

1-(4-chlorophenyl)-4-[3-methyl-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]-5-propan-2-ylpyrazole (PubChem CID 152726349) has the molecular formula C22H25ClF3N5 and a molecular weight of 451.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[3-methyl-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]-5-propan-2-ylpyrazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[3-methyl-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]-5-propan-2-ylpyrazole
PubChem CID152726349
Molecular FormulaC22H25ClF3N5
Molecular Weight451.92 g/mol
Exact Mass451.18
IUPAC Name1-(4-chlorophenyl)-4-[3-methyl-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]-5-propan-2-ylpyrazole
SMILESCc1nc(C(F)(F)F)cn1C1(C)CCN(c2cnn(-c3ccc(Cl)cc3)c2C(C)C)C1
InChIInChI=1S/C22H25ClF3N5/c1-14(2)20-18(11-27-31(20)17-7-5-16(23)6-8-17)29-10-9-21(4,13-29)30-12-19(22(24,25)26)28-15(30)3/h5-8,11-12,14H,9-10,13H2,1-4H3
InChIKeyZWRHWNSMIALTGS-UHFFFAOYSA-N
XLogP5.80
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.92
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-Chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-2-[(4-methyltriazol-1-yl)methyl]imidazo[4,5-c]quinoline
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3-(1-tert-butyl-1H-imidazol-4-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole
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1-[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]methanamine
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US9981950, Example 91
CID 118870069
US9981950, Example 92
CID 118870070
US9981950, Example 90
CID 118870075
US9981950, Example 42
CID 118870081
US9981950, Example 75
CID 118870086
US9981950, Example 44
CID 118870088
US9981950, Example 50
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US9981950, Example 66
CID 118870120

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[3-methyl-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]-5-propan-2-ylpyrazole?
The IUPAC name of 1-(4-chlorophenyl)-4-[3-methyl-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]-5-propan-2-ylpyrazole (CID 152726349) is 1-(4-chlorophenyl)-4-[3-methyl-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]-5-propan-2-ylpyrazole.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[3-methyl-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]-5-propan-2-ylpyrazole?
The canonical SMILES for 1-(4-chlorophenyl)-4-[3-methyl-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]-5-propan-2-ylpyrazole is Cc1nc(C(F)(F)F)cn1C1(C)CCN(c2cnn(-c3ccc(Cl)cc3)c2C(C)C)C1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[3-methyl-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]-5-propan-2-ylpyrazole?
The InChIKey is ZWRHWNSMIALTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N5/c1-14(2)20-18(11-27-31(20)17-7-5-16(23)6-8-17)29-10-9-21(4,13-29)30-12-19(22(24,25)26)28-15(30)3/h5-8,11-12,14H,9-10,13H2,1-4H3.
What are the key properties of 1-(4-chlorophenyl)-4-[3-methyl-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]-5-propan-2-ylpyrazole?
1-(4-chlorophenyl)-4-[3-methyl-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]-5-propan-2-ylpyrazole has a molecular weight of 451.92 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[3-methyl-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]-5-propan-2-ylpyrazole is sourced from PubChem (CID 152726349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).