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

IUPACtert-butyl N-[(3R)-1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)c2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)C1
InChIInChI=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
InChIKeyHSWKFHIYTBQGKU-HXUWFJFHSA-N
MW627.19 g/mol
LogP6.06
Rot. Bonds6

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 Nametert-butyl N-[(3R)-1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]pyrrolidin-3-yl]carbamate
PubChem CID143385547
Molecular FormulaC30H31ClN4O5S2
Molecular Weight627.19 g/mol
Exact Mass626.14
IUPAC Nametert-butyl N-[(3R)-1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)c2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)C1
InChIInChI=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
InChIKeyHSWKFHIYTBQGKU-HXUWFJFHSA-N
XLogP6.06
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.19
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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).