[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone

C21H31N5O2 — CID 56711704

IUPAC[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone
SMILESC=CCC1(OC)CCN(C(=O)c2cnn3cc(CN(CC)CC)cnc23)CC1
InChIInChI=1S/C21H31N5O2/c1-5-8-21(28-4)9-11-25(12-10-21)20(27)18-14-23-26-16-17(13-22-19(18)26)15-24(6-2)7-3/h5,13-14,16H,1,6-12,15H2,2-4H3
InChIKeyIRFCMSMKYTUIGJ-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.77
Rot. Bonds8

About [6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone

[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone (PubChem CID 56711704) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is [6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone
PubChem CID56711704
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone
SMILESC=CCC1(OC)CCN(C(=O)c2cnn3cc(CN(CC)CC)cnc23)CC1
InChIInChI=1S/C21H31N5O2/c1-5-8-21(28-4)9-11-25(12-10-21)20(27)18-14-23-26-16-17(13-22-19(18)26)15-24(6-2)7-3/h5,13-14,16H,1,6-12,15H2,2-4H3
InChIKeyIRFCMSMKYTUIGJ-UHFFFAOYSA-N
XLogP2.77
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone?
The IUPAC name of [6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone (CID 56711704) is [6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone?
The canonical SMILES for [6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone is C=CCC1(OC)CCN(C(=O)c2cnn3cc(CN(CC)CC)cnc23)CC1.
What is the InChIKey of [6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone?
The InChIKey is IRFCMSMKYTUIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-5-8-21(28-4)9-11-25(12-10-21)20(27)18-14-23-26-16-17(13-22-19(18)26)15-24(6-2)7-3/h5,13-14,16H,1,6-12,15H2,2-4H3.
What are the key properties of [6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone?
[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone has a molecular weight of 385.51 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone is sourced from PubChem (CID 56711704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).