3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S,4S)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]propan-1-one

C20H26N6O — CID 167966249

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S,4S)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]propan-1-one
SMILESC#CCCC1(CCC(=O)N2C[C@@H](c3nc(C4CC4)n[nH]3)[C@H](C3CC3)C2)N=N1
InChIInChI=1S/C20H26N6O/c1-2-3-9-20(24-25-20)10-8-17(27)26-11-15(13-4-5-13)16(12-26)19-21-18(22-23-19)14-6-7-14/h1,13-16H,3-12H2,(H,21,22,23)/t15-,16+/m0/s1
InChIKeyKEWDFMMSPRXWNL-JKSUJKDBSA-N
MW366.47 g/mol
LogP2.99
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S,4S)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]propan-1-one

3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S,4S)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 167966249) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S,4S)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S,4S)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID167966249
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S,4S)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]propan-1-one
SMILESC#CCCC1(CCC(=O)N2C[C@@H](c3nc(C4CC4)n[nH]3)[C@H](C3CC3)C2)N=N1
InChIInChI=1S/C20H26N6O/c1-2-3-9-20(24-25-20)10-8-17(27)26-11-15(13-4-5-13)16(12-26)19-21-18(22-23-19)14-6-7-14/h1,13-16H,3-12H2,(H,21,22,23)/t15-,16+/m0/s1
InChIKeyKEWDFMMSPRXWNL-JKSUJKDBSA-N
XLogP2.99
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
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,4S)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S,4S)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]propan-1-one (CID 167966249) is 3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S,4S)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S,4S)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S,4S)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]propan-1-one is C#CCCC1(CCC(=O)N2C[C@@H](c3nc(C4CC4)n[nH]3)[C@H](C3CC3)C2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S,4S)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is KEWDFMMSPRXWNL-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H26N6O/c1-2-3-9-20(24-25-20)10-8-17(27)26-11-15(13-4-5-13)16(12-26)19-21-18(22-23-19)14-6-7-14/h1,13-16H,3-12H2,(H,21,22,23)/t15-,16+/m0/s1.
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S,4S)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]propan-1-one?
3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S,4S)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 366.47 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 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,4S)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 167966249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).