(3R)-N-[2-[3-(4-fluorophenyl)-5-pyridin-3-ylpyrazol-1-yl]ethyl]-1,1-dioxothiolane-3-carboxamide

C21H21FN4O3S — CID 92570815

IUPAC(3R)-N-[2-[3-(4-fluorophenyl)-5-pyridin-3-ylpyrazol-1-yl]ethyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NCCn1nc(-c2ccc(F)cc2)cc1-c1cccnc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H21FN4O3S/c22-18-5-3-15(4-6-18)19-12-20(16-2-1-8-23-13-16)26(25-19)10-9-24-21(27)17-7-11-30(28,29)14-17/h1-6,8,12-13,17H,7,9-11,14H2,(H,24,27)/t17-/m0/s1
InChIKeyNGVWJZOBGRQYAG-KRWDZBQOSA-N
MW428.49 g/mol
LogP2.30
Rot. Bonds6

About (3R)-N-[2-[3-(4-fluorophenyl)-5-pyridin-3-ylpyrazol-1-yl]ethyl]-1,1-dioxothiolane-3-carboxamide

(3R)-N-[2-[3-(4-fluorophenyl)-5-pyridin-3-ylpyrazol-1-yl]ethyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 92570815) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is (3R)-N-[2-[3-(4-fluorophenyl)-5-pyridin-3-ylpyrazol-1-yl]ethyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-[3-(4-fluorophenyl)-5-pyridin-3-ylpyrazol-1-yl]ethyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID92570815
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name(3R)-N-[2-[3-(4-fluorophenyl)-5-pyridin-3-ylpyrazol-1-yl]ethyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NCCn1nc(-c2ccc(F)cc2)cc1-c1cccnc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H21FN4O3S/c22-18-5-3-15(4-6-18)19-12-20(16-2-1-8-23-13-16)26(25-19)10-9-24-21(27)17-7-11-30(28,29)14-17/h1-6,8,12-13,17H,7,9-11,14H2,(H,24,27)/t17-/m0/s1
InChIKeyNGVWJZOBGRQYAG-KRWDZBQOSA-N
XLogP2.30
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyclopent-2-en-1-yl-N-[2-[3-(4-fluorophenyl)-5-pyridin-3-ylpyrazol-1-yl]ethyl]acetamide
CID 110217969
N-[2-[3-(4-methoxyphenyl)-5-pyridin-3-ylpyrazol-1-yl]ethyl]cyclohexanecarboxamide
CID 92596753
N-[2-[3-(4-fluorophenyl)-5-pyridin-3-ylpyrazol-1-yl]ethyl]-2-methoxypyrimidine-5-carboxamide
CID 92602574
N-[2-[3-(4-fluorophenyl)-5-pyridin-3-ylpyrazol-1-yl]ethyl]-2-(2-methoxyphenyl)acetamide
CID 92601561
N-[2-[3-(4-fluorophenyl)-5-pyridin-3-ylpyrazol-1-yl]ethyl]-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 92581052
(3R)-1,1-dioxo-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]thiolane-3-carboxamide
CID 125165412
1,1-dioxo-N-[3-(pyridin-3-ylmethylamino)propyl]thiolane-3-carboxamide
CID 43600587
trans-(1S,2S)-N-[2-[5-(3-methoxyphenyl)-3-pyridin-3-ylpyrazol-1-yl]ethyl]-2-methylcyclopropane-1-carboxamide
CID 92583705
N-[2-(3-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18157335
(2R)-N-[2-[3-(4-methoxyphenyl)-5-pyridin-3-ylpyrazol-1-yl]ethyl]-2-phenylpropanamide
CID 92582699
(3S)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,1-dioxothiolane-3-carboxamide
CID 97184194
(3R)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 51534994

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[3-(4-fluorophenyl)-5-pyridin-3-ylpyrazol-1-yl]ethyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3R)-N-[2-[3-(4-fluorophenyl)-5-pyridin-3-ylpyrazol-1-yl]ethyl]-1,1-dioxothiolane-3-carboxamide (CID 92570815) is (3R)-N-[2-[3-(4-fluorophenyl)-5-pyridin-3-ylpyrazol-1-yl]ethyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-[3-(4-fluorophenyl)-5-pyridin-3-ylpyrazol-1-yl]ethyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3R)-N-[2-[3-(4-fluorophenyl)-5-pyridin-3-ylpyrazol-1-yl]ethyl]-1,1-dioxothiolane-3-carboxamide is O=C(NCCn1nc(-c2ccc(F)cc2)cc1-c1cccnc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-N-[2-[3-(4-fluorophenyl)-5-pyridin-3-ylpyrazol-1-yl]ethyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is NGVWJZOBGRQYAG-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c22-18-5-3-15(4-6-18)19-12-20(16-2-1-8-23-13-16)26(25-19)10-9-24-21(27)17-7-11-30(28,29)14-17/h1-6,8,12-13,17H,7,9-11,14H2,(H,24,27)/t17-/m0/s1.
What are the key properties of (3R)-N-[2-[3-(4-fluorophenyl)-5-pyridin-3-ylpyrazol-1-yl]ethyl]-1,1-dioxothiolane-3-carboxamide?
(3R)-N-[2-[3-(4-fluorophenyl)-5-pyridin-3-ylpyrazol-1-yl]ethyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-[3-(4-fluorophenyl)-5-pyridin-3-ylpyrazol-1-yl]ethyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 92570815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).