[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone;hydrochloride

C18H25ClN4O2S — CID 120936041

About [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone;hydrochloride

[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone;hydrochloride (PubChem CID 120936041) has the molecular formula C18H25ClN4O2S and a molecular weight of 396.94 g/mol. Its IUPAC name is [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone;hydrochloride.

Molecular Properties

• Compound Name: [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone;hydrochloride
• PubChem CID: 120936041
• Molecular Formula: C18H25ClN4O2S
• Molecular Weight: 396.94 g/mol
• Exact Mass: 396.14
• IUPAC Name: [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone;hydrochloride
• SMILES: CC1CN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)CC(c2ccsc2)O1.Cl
• InChI: InChI=1S/C18H24N4O2S.ClH/c1-12-8-22(10-17(24-12)13-3-4-25-11-13)18(23)16-7-19-6-15(16)14-5-20-21(2)9-14;/h3-5,9,11-12,15-17,19H,6-8,10H2,1-2H3;1H/t12?,15-,16+,17?;/m1./s1
• InChIKey: KMHIHQVVMOVNIP-NWOWRVHGSA-N
• XLogP: 2.19
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.94
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone;hydrochloride?

The IUPAC name of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone;hydrochloride (CID 120936041) is [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone;hydrochloride.

What is the SMILES notation for [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone;hydrochloride?

The canonical SMILES for [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone;hydrochloride is CC1CN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)CC(c2ccsc2)O1.Cl.

What is the InChIKey of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone;hydrochloride?

The InChIKey is KMHIHQVVMOVNIP-NWOWRVHGSA-N. The full InChI is InChI=1S/C18H24N4O2S.ClH/c1-12-8-22(10-17(24-12)13-3-4-25-11-13)18(23)16-7-19-6-15(16)14-5-20-21(2)9-14;/h3-5,9,11-12,15-17,19H,6-8,10H2,1-2H3;1H/t12?,15-,16+,17?;/m1./s1.

What are the key properties of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone;hydrochloride?

[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone;hydrochloride has a molecular weight of 396.94 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone;hydrochloride is sourced from PubChem (CID 120936041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).