tert-butyl N-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]pyrrolidin-3-yl]carbamate

C28H29ClN6O3 — CID 76842889

About tert-butyl N-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]pyrrolidin-3-yl]carbamate (PubChem CID 76842889) has the molecular formula C28H29ClN6O3 and a molecular weight of 533.03 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 76842889
• Molecular Formula: C28H29ClN6O3
• Molecular Weight: 533.03 g/mol
• Exact Mass: 532.20
• IUPAC Name: tert-butyl N-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]pyrrolidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(c2ccccc2NC(=O)c2ccn3ncc(-c4cccc(Cl)c4)c3n2)C1
• InChI: InChI=1S/C28H29ClN6O3/c1-28(2,3)38-27(37)31-20-11-13-34(17-20)24-10-5-4-9-22(24)33-26(36)23-12-14-35-25(32-23)21(16-30-35)18-7-6-8-19(29)15-18/h4-10,12,14-16,20H,11,13,17H2,1-3H3,(H,31,37)(H,33,36)
• InChIKey: NYICVPGFVRKNMW-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 100.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.03
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]pyrrolidin-3-yl]carbamate (CID 76842889) is tert-butyl N-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ccccc2NC(=O)c2ccn3ncc(-c4cccc(Cl)c4)c3n2)C1.

What is the InChIKey of tert-butyl N-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]pyrrolidin-3-yl]carbamate?

The InChIKey is NYICVPGFVRKNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O3/c1-28(2,3)38-27(37)31-20-11-13-34(17-20)24-10-5-4-9-22(24)33-26(36)23-12-14-35-25(32-23)21(16-30-35)18-7-6-8-19(29)15-18/h4-10,12,14-16,20H,11,13,17H2,1-3H3,(H,31,37)(H,33,36).

What are the key properties of tert-butyl N-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]pyrrolidin-3-yl]carbamate has a molecular weight of 533.03 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 76842889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).