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

C19H20N4OS — CID 99741702

IUPAC3-methyl-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
SMILESCc1cccc(C(=O)N[C@H]2CCN(c3cc(-c4cccs4)[nH]n3)C2)c1
InChIInChI=1S/C19H20N4OS/c1-13-4-2-5-14(10-13)19(24)20-15-7-8-23(12-15)18-11-16(21-22-18)17-6-3-9-25-17/h2-6,9-11,15H,7-8,12H2,1H3,(H,20,24)(H,21,22)/t15-/m0/s1
InChIKeyZFBVAZOOIJJXED-HNNXBMFYSA-N
MW352.46 g/mol
LogP3.46
Rot. Bonds4

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

3-methyl-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide (PubChem CID 99741702) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 3-methyl-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
PubChem CID99741702
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name3-methyl-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
SMILESCc1cccc(C(=O)N[C@H]2CCN(c3cc(-c4cccs4)[nH]n3)C2)c1
InChIInChI=1S/C19H20N4OS/c1-13-4-2-5-14(10-13)19(24)20-15-7-8-23(12-15)18-11-16(21-22-18)17-6-3-9-25-17/h2-6,9-11,15H,7-8,12H2,1H3,(H,20,24)(H,21,22)/t15-/m0/s1
InChIKeyZFBVAZOOIJJXED-HNNXBMFYSA-N
XLogP3.46
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide?
The IUPAC name of 3-methyl-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide (CID 99741702) is 3-methyl-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide?
The canonical SMILES for 3-methyl-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide is Cc1cccc(C(=O)N[C@H]2CCN(c3cc(-c4cccs4)[nH]n3)C2)c1.
What is the InChIKey of 3-methyl-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide?
The InChIKey is ZFBVAZOOIJJXED-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-13-4-2-5-14(10-13)19(24)20-15-7-8-23(12-15)18-11-16(21-22-18)17-6-3-9-25-17/h2-6,9-11,15H,7-8,12H2,1H3,(H,20,24)(H,21,22)/t15-/m0/s1.
What are the key properties of 3-methyl-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide?
3-methyl-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide has a molecular weight of 352.46 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 99741702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).