tert-butyl N-[(3R)-1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]pyrrolidin-3-yl]carbamate

C30H31ClN4O5S2 — CID 143385547

About tert-butyl N-[(3R)-1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]pyrrolidin-3-yl]carbamate (PubChem CID 143385547) has the molecular formula C30H31ClN4O5S2 and a molecular weight of 627.19 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 143385547
• Molecular Formula: C30H31ClN4O5S2
• Molecular Weight: 627.19 g/mol
• Exact Mass: 626.14
• IUPAC Name: tert-butyl N-[(3R)-1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]pyrrolidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)c2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)C1
• InChI: InChI=1S/C30H31ClN4O5S2/c1-30(2,3)40-29(37)32-20-14-15-34(18-20)28(36)23-17-25(35(33-23)24-11-6-5-10-22(24)31)27-13-12-26(41-27)19-8-7-9-21(16-19)42(4,38)39/h5-13,16-17,20H,14-15,18H2,1-4H3,(H,32,37)/t20-/m1/s1
• InChIKey: HSWKFHIYTBQGKU-HXUWFJFHSA-N
• XLogP: 6.06
• TPSA: 110.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.19
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]pyrrolidin-3-yl]carbamate (CID 143385547) is tert-butyl N-[(3R)-1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)c2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)C1.

What is the InChIKey of tert-butyl N-[(3R)-1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]pyrrolidin-3-yl]carbamate?

The InChIKey is HSWKFHIYTBQGKU-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H31ClN4O5S2/c1-30(2,3)40-29(37)32-20-14-15-34(18-20)28(36)23-17-25(35(33-23)24-11-6-5-10-22(24)31)27-13-12-26(41-27)19-8-7-9-21(16-19)42(4,38)39/h5-13,16-17,20H,14-15,18H2,1-4H3,(H,32,37)/t20-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 627.19 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 143385547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).