3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]propanamide

C16H17ClN6O — CID 154786065

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]propanamide
SMILESC#CCCC1(CCC(=O)NCCc2cnc3c(Cl)cnn3c2)N=N1
InChIInChI=1S/C16H17ClN6O/c1-2-3-6-16(21-22-16)7-4-14(24)18-8-5-12-9-19-15-13(17)10-20-23(15)11-12/h1,9-11H,3-8H2,(H,18,24)
InChIKeyMEKXYDAPUWRSCA-UHFFFAOYSA-N
MW344.81 g/mol
LogP2.40
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]propanamide (PubChem CID 154786065) has the molecular formula C16H17ClN6O and a molecular weight of 344.81 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]propanamide
PubChem CID154786065
Molecular FormulaC16H17ClN6O
Molecular Weight344.81 g/mol
Exact Mass344.12
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]propanamide
SMILESC#CCCC1(CCC(=O)NCCc2cnc3c(Cl)cnn3c2)N=N1
InChIInChI=1S/C16H17ClN6O/c1-2-3-6-16(21-22-16)7-4-14(24)18-8-5-12-9-19-15-13(17)10-20-23(15)11-12/h1,9-11H,3-8H2,(H,18,24)
InChIKeyMEKXYDAPUWRSCA-UHFFFAOYSA-N
XLogP2.40
TPSA84.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]-2-cyclopentylazetidine-1-carboxamide
CID 138019255
3-(3-but-3-ynyldiazirin-3-yl)-N-(2-imidazo[1,2-a]pyridin-8-ylethyl)propanamide
CID 166429910
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)ethyl]propanamide
CID 146152928
3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590
1-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122015826
1-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]-2-(2-methylpropyl)guanidine
CID 122096792
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide
CID 166417757
(3R)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166428266
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]propanamide
CID 167901543
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(6,8-dichloroimidazo[1,2-a]pyridin-2-yl)acetamide
CID 167860410
3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide
CID 165022652
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethyl]propanamide
CID 166409432

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]propanamide (CID 154786065) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]propanamide is C#CCCC1(CCC(=O)NCCc2cnc3c(Cl)cnn3c2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]propanamide?
The InChIKey is MEKXYDAPUWRSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O/c1-2-3-6-16(21-22-16)7-4-14(24)18-8-5-12-9-19-15-13(17)10-20-23(15)11-12/h1,9-11H,3-8H2,(H,18,24).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]propanamide has a molecular weight of 344.81 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]propanamide is sourced from PubChem (CID 154786065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).