propan-2-yl 2-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C19H24N4O5S2 — CID 21008552

IUPACpropan-2-yl 2-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(NC(=O)c2cc(C3CC3)n(C3CCS(=O)(=O)C3)n2)sc1C(=O)OC(C)C
InChIInChI=1S/C19H24N4O5S2/c1-10(2)28-18(25)16-11(3)20-19(29-16)21-17(24)14-8-15(12-4-5-12)23(22-14)13-6-7-30(26,27)9-13/h8,10,12-13H,4-7,9H2,1-3H3,(H,20,21,24)
InChIKeyGIIKVXONXQPQFN-UHFFFAOYSA-N
MW452.56 g/mol
LogP2.70
Rot. Bonds6

About propan-2-yl 2-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

propan-2-yl 2-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 21008552) has the molecular formula C19H24N4O5S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is propan-2-yl 2-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID21008552
Molecular FormulaC19H24N4O5S2
Molecular Weight452.56 g/mol
Exact Mass452.12
IUPAC Namepropan-2-yl 2-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(NC(=O)c2cc(C3CC3)n(C3CCS(=O)(=O)C3)n2)sc1C(=O)OC(C)C
InChIInChI=1S/C19H24N4O5S2/c1-10(2)28-18(25)16-11(3)20-19(29-16)21-17(24)14-8-15(12-4-5-12)23(22-14)13-6-7-30(26,27)9-13/h8,10,12-13H,4-7,9H2,1-3H3,(H,20,21,24)
InChIKeyGIIKVXONXQPQFN-UHFFFAOYSA-N
XLogP2.70
TPSA120.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997417
ethyl 4-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]benzoate
CID 21008529
5-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methoxyphenyl)pyrazole-3-carboxamide
CID 42475951
N-(4-bromo-3-methylphenyl)-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 121035442
5-cyclopropyl-N-(3,4-dimethoxyphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 42475962
5-cyclopropyl-N-[4-(dimethylamino)phenyl]-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 17015993
N-tert-butyl-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008591
N-(3-chloro-4-methoxyphenyl)-5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 42475934
N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008537
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-pyridin-3-ylpyrazole-3-carboxamide
CID 21008535
5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxylate
CID 9125102
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 21008479

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of propan-2-yl 2-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 21008552) is propan-2-yl 2-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for propan-2-yl 2-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(NC(=O)c2cc(C3CC3)n(C3CCS(=O)(=O)C3)n2)sc1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is GIIKVXONXQPQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5S2/c1-10(2)28-18(25)16-11(3)20-19(29-16)21-17(24)14-8-15(12-4-5-12)23(22-14)13-6-7-30(26,27)9-13/h8,10,12-13H,4-7,9H2,1-3H3,(H,20,21,24).
What are the key properties of propan-2-yl 2-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
propan-2-yl 2-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 452.56 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 21008552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).