3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S)-3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]propan-1-one

C15H18ClN5O — CID 164633353

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S)-3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]propan-1-one
SMILESC#CCCC1(CCC(=O)N2CC[C@H](n3cc(Cl)cn3)C2)N=N1
InChIInChI=1S/C15H18ClN5O/c1-2-3-6-15(18-19-15)7-4-14(22)20-8-5-13(11-20)21-10-12(16)9-17-21/h1,9-10,13H,3-8,11H2/t13-/m0/s1
InChIKeyVEVLWFFNJJSDHG-ZDUSSCGKSA-N
MW319.80 g/mol
LogP2.67
Rot. Bonds6

About 3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S)-3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]propan-1-one

3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S)-3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 164633353) has the molecular formula C15H18ClN5O and a molecular weight of 319.80 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S)-3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S)-3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID164633353
Molecular FormulaC15H18ClN5O
Molecular Weight319.80 g/mol
Exact Mass319.12
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S)-3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]propan-1-one
SMILESC#CCCC1(CCC(=O)N2CC[C@H](n3cc(Cl)cn3)C2)N=N1
InChIInChI=1S/C15H18ClN5O/c1-2-3-6-15(18-19-15)7-4-14(22)20-8-5-13(11-20)21-10-12(16)9-17-21/h1,9-10,13H,3-8,11H2/t13-/m0/s1
InChIKeyVEVLWFFNJJSDHG-ZDUSSCGKSA-N
XLogP2.67
TPSA62.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S)-3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S)-3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]propan-1-one (CID 164633353) is 3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S)-3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S)-3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S)-3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]propan-1-one is C#CCCC1(CCC(=O)N2CC[C@H](n3cc(Cl)cn3)C2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S)-3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is VEVLWFFNJJSDHG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18ClN5O/c1-2-3-6-15(18-19-15)7-4-14(22)20-8-5-13(11-20)21-10-12(16)9-17-21/h1,9-10,13H,3-8,11H2/t13-/m0/s1.
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S)-3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]propan-1-one?
3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S)-3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 319.80 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S)-3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 164633353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).