1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C22H24F3N5O3S — CID 54484322

IUPAC1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-c2csc(-n3ncc(C(=O)NCCCN4CCOCC4)c3C(F)(F)F)n2)cc1
InChIInChI=1S/C22H24F3N5O3S/c1-32-16-5-3-15(4-6-16)18-14-34-21(28-18)30-19(22(23,24)25)17(13-27-30)20(31)26-7-2-8-29-9-11-33-12-10-29/h3-6,13-14H,2,7-12H2,1H3,(H,26,31)
InChIKeyXRFPKTIAFFTTPA-UHFFFAOYSA-N
MW495.53 g/mol
LogP3.48
Rot. Bonds8

About 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 54484322) has the molecular formula C22H24F3N5O3S and a molecular weight of 495.53 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID54484322
Molecular FormulaC22H24F3N5O3S
Molecular Weight495.53 g/mol
Exact Mass495.16
IUPAC Name1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-c2csc(-n3ncc(C(=O)NCCCN4CCOCC4)c3C(F)(F)F)n2)cc1
InChIInChI=1S/C22H24F3N5O3S/c1-32-16-5-3-15(4-6-16)18-14-34-21(28-18)30-19(22(23,24)25)17(13-27-30)20(31)26-7-2-8-29-9-11-33-12-10-29/h3-6,13-14H,2,7-12H2,1H3,(H,26,31)
InChIKeyXRFPKTIAFFTTPA-UHFFFAOYSA-N
XLogP3.48
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 54484322) is 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccc(-c2csc(-n3ncc(C(=O)NCCCN4CCOCC4)c3C(F)(F)F)n2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is XRFPKTIAFFTTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O3S/c1-32-16-5-3-15(4-6-16)18-14-34-21(28-18)30-19(22(23,24)25)17(13-27-30)20(31)26-7-2-8-29-9-11-33-12-10-29/h3-6,13-14H,2,7-12H2,1H3,(H,26,31).
What are the key properties of 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 495.53 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 54484322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).