4-chloro-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide

C18H17ClN4OS — CID 99741662

IUPAC4-chloro-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
SMILESO=C(N[C@H]1CCN(c2cc(-c3cccs3)[nH]n2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN4OS/c19-13-5-3-12(4-6-13)18(24)20-14-7-8-23(11-14)17-10-15(21-22-17)16-2-1-9-25-16/h1-6,9-10,14H,7-8,11H2,(H,20,24)(H,21,22)/t14-/m0/s1
InChIKeyLPLNKVNCYBMKDJ-AWEZNQCLSA-N
MW372.88 g/mol
LogP3.80
Rot. Bonds4

About 4-chloro-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide

4-chloro-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide (PubChem CID 99741662) has the molecular formula C18H17ClN4OS and a molecular weight of 372.88 g/mol. Its IUPAC name is 4-chloro-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
PubChem CID99741662
Molecular FormulaC18H17ClN4OS
Molecular Weight372.88 g/mol
Exact Mass372.08
IUPAC Name4-chloro-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
SMILESO=C(N[C@H]1CCN(c2cc(-c3cccs3)[nH]n2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN4OS/c19-13-5-3-12(4-6-13)18(24)20-14-7-8-23(11-14)17-10-15(21-22-17)16-2-1-9-25-16/h1-6,9-10,14H,7-8,11H2,(H,20,24)(H,21,22)/t14-/m0/s1
InChIKeyLPLNKVNCYBMKDJ-AWEZNQCLSA-N
XLogP3.80
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[(3R)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
CID 99741667
3-methyl-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
CID 99741702
3,4-diethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
CID 91904916
6-methoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]pyridine-3-carboxamide
CID 91888166
3,4,5-trimethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
CID 91888122
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]pyridine-4-carboxamide
CID 99741299
5-methyl-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 91914597
4-bromo-N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 99744827
5-bromo-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]furan-2-carboxamide
CID 91888124
4-ethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperidin-4-yl]benzamide
CID 75528390
2-(4-fluorophenyl)-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]acetamide
CID 99741748
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-(dimethylamino)benzamide
CID 99741297

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-chloro-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide (CID 99741662) is 4-chloro-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide is O=C(N[C@H]1CCN(c2cc(-c3cccs3)[nH]n2)C1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide?
The InChIKey is LPLNKVNCYBMKDJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17ClN4OS/c19-13-5-3-12(4-6-13)18(24)20-14-7-8-23(11-14)17-10-15(21-22-17)16-2-1-9-25-16/h1-6,9-10,14H,7-8,11H2,(H,20,24)(H,21,22)/t14-/m0/s1.
What are the key properties of 4-chloro-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide?
4-chloro-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide has a molecular weight of 372.88 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 99741662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).