3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxamide

C23H27N5O3S — CID 46222483

IUPAC3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxamide
SMILESC=CCn1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)cc1C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C23H27N5O3S/c1-7-12-28-18(20(29)25-15-8-10-16(31-6)11-9-15)13-17(27-28)19-14(2)24-22(32-19)26-21(30)23(3,4)5/h7-11,13H,1,12H2,2-6H3,(H,25,29)(H,24,26,30)
InChIKeyHKECHWAWPWSWMZ-UHFFFAOYSA-N
MW453.57 g/mol
LogP4.75
Rot. Bonds7

About 3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxamide

3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxamide (PubChem CID 46222483) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxamide
PubChem CID46222483
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxamide
SMILESC=CCn1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)cc1C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C23H27N5O3S/c1-7-12-28-18(20(29)25-15-8-10-16(31-6)11-9-15)13-17(27-28)19-14(2)24-22(32-19)26-21(30)23(3,4)5/h7-11,13H,1,12H2,2-6H3,(H,25,29)(H,24,26,30)
InChIKeyHKECHWAWPWSWMZ-UHFFFAOYSA-N
XLogP4.75
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-({2-[(cyclopropylcarbonyl)amino]-1,3-benzothiazol-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 25128181
Pyrazole scaffold, 13
CID 25218469
1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 46221405
3-tert-butyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide
CID 649180
5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-3-carboxamide
CID 46221178
1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 46888150
3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)-5-prop-2-enylpyrazole-1-carboxamide
CID 145953587
2-(((4-(Difluoromethoxy)-2-fluorophenyl)amino)methyl)-5-(2-methylthiazol-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5h)-one
CID 118575087
2-(3,5-Dimethyl-pyrazol-1-yl)-N-[4-(4-methoxy-phenyl)-thiazol-2-yl]-acetamide
CID 650434
5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-3-carboxamide
CID 46221818
1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(2-hydroxyethyl)pyrazole-3-carboxamide
CID 46888194
N-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide
CID 49792745

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxamide?
The IUPAC name of 3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxamide (CID 46222483) is 3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxamide.
What is the SMILES notation for 3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxamide?
The canonical SMILES for 3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxamide is C=CCn1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)cc1C(=O)Nc1ccc(OC)cc1.
What is the InChIKey of 3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxamide?
The InChIKey is HKECHWAWPWSWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-7-12-28-18(20(29)25-15-8-10-16(31-6)11-9-15)13-17(27-28)19-14(2)24-22(32-19)26-21(30)23(3,4)5/h7-11,13H,1,12H2,2-6H3,(H,25,29)(H,24,26,30).
What are the key properties of 3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxamide?
3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxamide has a molecular weight of 453.57 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxamide is sourced from PubChem (CID 46222483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).