tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[[3-[4-(prop-2-enoylamino)pyrazol-1-yl]phenyl]methyl]carbamate

C27H30ClN7O3 — CID 170358179

About tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[[3-[4-(prop-2-enoylamino)pyrazol-1-yl]phenyl]methyl]carbamate

tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[[3-[4-(prop-2-enoylamino)pyrazol-1-yl]phenyl]methyl]carbamate (PubChem CID 170358179) has the molecular formula C27H30ClN7O3 and a molecular weight of 536.04 g/mol. Its IUPAC name is tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[[3-[4-(prop-2-enoylamino)pyrazol-1-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[[3-[4-(prop-2-enoylamino)pyrazol-1-yl]phenyl]methyl]carbamate
• PubChem CID: 170358179
• Molecular Formula: C27H30ClN7O3
• Molecular Weight: 536.04 g/mol
• Exact Mass: 535.21
• IUPAC Name: tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[[3-[4-(prop-2-enoylamino)pyrazol-1-yl]phenyl]methyl]carbamate
• SMILES: C=CC(=O)Nc1cnn(-c2cccc(CN(C(=O)OC(C)(C)C)c3cc(Cl)nc4c(C(C)C)cnn34)c2)c1
• InChI: InChI=1S/C27H30ClN7O3/c1-7-23(36)31-19-13-29-34(16-19)20-10-8-9-18(11-20)15-33(26(37)38-27(4,5)6)24-12-22(28)32-25-21(17(2)3)14-30-35(24)25/h7-14,16-17H,1,15H2,2-6H3,(H,31,36)
• InChIKey: WDAWBDIRVRUGAC-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 106.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.04
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[[3-[4-(prop-2-enoylamino)pyrazol-1-yl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[[3-[4-(prop-2-enoylamino)pyrazol-1-yl]phenyl]methyl]carbamate (CID 170358179) is tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[[3-[4-(prop-2-enoylamino)pyrazol-1-yl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[[3-[4-(prop-2-enoylamino)pyrazol-1-yl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[[3-[4-(prop-2-enoylamino)pyrazol-1-yl]phenyl]methyl]carbamate is C=CC(=O)Nc1cnn(-c2cccc(CN(C(=O)OC(C)(C)C)c3cc(Cl)nc4c(C(C)C)cnn34)c2)c1.

What is the InChIKey of tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[[3-[4-(prop-2-enoylamino)pyrazol-1-yl]phenyl]methyl]carbamate?

The InChIKey is WDAWBDIRVRUGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O3/c1-7-23(36)31-19-13-29-34(16-19)20-10-8-9-18(11-20)15-33(26(37)38-27(4,5)6)24-12-22(28)32-25-21(17(2)3)14-30-35(24)25/h7-14,16-17H,1,15H2,2-6H3,(H,31,36).

What are the key properties of tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[[3-[4-(prop-2-enoylamino)pyrazol-1-yl]phenyl]methyl]carbamate?

tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[[3-[4-(prop-2-enoylamino)pyrazol-1-yl]phenyl]methyl]carbamate has a molecular weight of 536.04 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[[3-[4-(prop-2-enoylamino)pyrazol-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 170358179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).