1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide

C25H30N4O5S — CID 42271313

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NC[C@H](c3ccco3)N3CCCC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C25H30N4O5S/c1-33-20-8-6-18(7-9-20)22-15-21(27-29(22)19-10-14-35(31,32)17-19)25(30)26-16-23(24-5-4-13-34-24)28-11-2-3-12-28/h4-9,13,15,19,23H,2-3,10-12,14,16-17H2,1H3,(H,26,30)/t19-,23-/m1/s1
InChIKeyFUDKGLODQUCWBP-AUSIDOKSSA-N
MW498.61 g/mol
LogP3.08
Rot. Bonds8

About 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide

1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide (PubChem CID 42271313) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
PubChem CID42271313
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NC[C@H](c3ccco3)N3CCCC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C25H30N4O5S/c1-33-20-8-6-18(7-9-20)22-15-21(27-29(22)19-10-14-35(31,32)17-19)25(30)26-16-23(24-5-4-13-34-24)28-11-2-3-12-28/h4-9,13,15,19,23H,2-3,10-12,14,16-17H2,1H3,(H,26,30)/t19-,23-/m1/s1
InChIKeyFUDKGLODQUCWBP-AUSIDOKSSA-N
XLogP3.08
TPSA106.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-prop-2-enylpyrazole-3-carboxamide
CID 42341803
N-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997385
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662434
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrazole-3-carboxamide
CID 42343543
[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
CID 42341820
[1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
CID 17016067
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-5-phenylpyrazole-3-carboxamide
CID 42476036
1-(1,1-dioxothiolan-3-yl)-N,5-bis(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997352
N-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341833
1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
CID 42272353
1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone
CID 42341876
N-(4-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341728

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide (CID 42271313) is 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide is COc1ccc(-c2cc(C(=O)NC[C@H](c3ccco3)N3CCCC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
The InChIKey is FUDKGLODQUCWBP-AUSIDOKSSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-33-20-8-6-18(7-9-20)22-15-21(27-29(22)19-10-14-35(31,32)17-19)25(30)26-16-23(24-5-4-13-34-24)28-11-2-3-12-28/h4-9,13,15,19,23H,2-3,10-12,14,16-17H2,1H3,(H,26,30)/t19-,23-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide has a molecular weight of 498.61 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 42271313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).