N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide

C22H25ClF3N5O3 — CID 123730249

IUPACN-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide
SMILESCOc1cc(-n2ncc(NC(=O)C(CCO)n3cc(C(F)(F)F)nc3C)c2C(C)C)ccc1Cl
InChIInChI=1S/C22H25ClF3N5O3/c1-12(2)20-16(10-27-31(20)14-5-6-15(23)18(9-14)34-4)29-21(33)17(7-8-32)30-11-19(22(24,25)26)28-13(30)3/h5-6,9-12,17,32H,7-8H2,1-4H3,(H,29,33)
InChIKeyCUMMTOABFBENLX-UHFFFAOYSA-N
MW499.92 g/mol
LogP4.74
Rot. Bonds8

About N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide

N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide (PubChem CID 123730249) has the molecular formula C22H25ClF3N5O3 and a molecular weight of 499.92 g/mol. Its IUPAC name is N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide.

Molecular Properties

Compound NameN-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide
PubChem CID123730249
Molecular FormulaC22H25ClF3N5O3
Molecular Weight499.92 g/mol
Exact Mass499.16
IUPAC NameN-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide
SMILESCOc1cc(-n2ncc(NC(=O)C(CCO)n3cc(C(F)(F)F)nc3C)c2C(C)C)ccc1Cl
InChIInChI=1S/C22H25ClF3N5O3/c1-12(2)20-16(10-27-31(20)14-5-6-15(23)18(9-14)34-4)29-21(33)17(7-8-32)30-11-19(22(24,25)26)28-13(30)3/h5-6,9-12,17,32H,7-8H2,1-4H3,(H,29,33)
InChIKeyCUMMTOABFBENLX-UHFFFAOYSA-N
XLogP4.74
TPSA94.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.92
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(3S)-4-[[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate
CID 90215372
[4-[[5-(dimethylamino)-1-(4-fluorophenyl)pyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate
CID 90215434
(2S)-N-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide
CID 90233725
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
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-fluorophenyl)-5-phenylpyrazol-4-yl]-4-hydroxybutanamide
CID 90215380
1-(4-chloro-3-methoxyphenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 107622126
N-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanamide
CID 76902961
N-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide
CID 162567410
4-[2-(4-chloro-3-methoxyphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide
CID 10502827
[1-(3-chloro-4-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]methanamine
CID 95483572
N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 24594336
N-[1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide
CID 68555174

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide?
The IUPAC name of N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide (CID 123730249) is N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide.
What is the SMILES notation for N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide?
The canonical SMILES for N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide is COc1cc(-n2ncc(NC(=O)C(CCO)n3cc(C(F)(F)F)nc3C)c2C(C)C)ccc1Cl.
What is the InChIKey of N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide?
The InChIKey is CUMMTOABFBENLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N5O3/c1-12(2)20-16(10-27-31(20)14-5-6-15(23)18(9-14)34-4)29-21(33)17(7-8-32)30-11-19(22(24,25)26)28-13(30)3/h5-6,9-12,17,32H,7-8H2,1-4H3,(H,29,33).
What are the key properties of N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide?
N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide has a molecular weight of 499.92 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide is sourced from PubChem (CID 123730249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).