tert-butyl 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C22H31N5O3 — CID 167436055

IUPACtert-butyl 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCc1nn2c(C3CCCN(C(=O)OC(C)(C)C)C3)ccnc2c1C(=O)/C=C/N(C)C
InChIInChI=1S/C22H31N5O3/c1-15-19(18(28)10-13-25(5)6)20-23-11-9-17(27(20)24-15)16-8-7-12-26(14-16)21(29)30-22(2,3)4/h9-11,13,16H,7-8,12,14H2,1-6H3/b13-10+
InChIKeyREAQCOSHFZOJTA-JLHYYAGUSA-N
MW413.52 g/mol
LogP3.41
Rot. Bonds4

About tert-butyl 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 167436055) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is tert-butyl 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID167436055
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Nametert-butyl 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCc1nn2c(C3CCCN(C(=O)OC(C)(C)C)C3)ccnc2c1C(=O)/C=C/N(C)C
InChIInChI=1S/C22H31N5O3/c1-15-19(18(28)10-13-25(5)6)20-23-11-9-17(27(20)24-15)16-8-7-12-26(14-16)21(29)30-22(2,3)4/h9-11,13,16H,7-8,12,14H2,1-6H3/b13-10+
InChIKeyREAQCOSHFZOJTA-JLHYYAGUSA-N
XLogP3.41
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 167436055) is tert-butyl 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is Cc1nn2c(C3CCCN(C(=O)OC(C)(C)C)C3)ccnc2c1C(=O)/C=C/N(C)C.
What is the InChIKey of tert-butyl 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is REAQCOSHFZOJTA-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-15-19(18(28)10-13-25(5)6)20-23-11-9-17(27(20)24-15)16-8-7-12-26(14-16)21(29)30-22(2,3)4/h9-11,13,16H,7-8,12,14H2,1-6H3/b13-10+.
What are the key properties of tert-butyl 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167436055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).