3-(3-but-3-ynyldiazirin-3-yl)-N'-(4-cyano-3-fluorophenyl)propanehydrazide

C15H14FN5O — CID 167867290

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N'-(4-cyano-3-fluorophenyl)propanehydrazide
SMILESC#CCCC1(CCC(=O)NNc2ccc(C#N)c(F)c2)N=N1
InChIInChI=1S/C15H14FN5O/c1-2-3-7-15(20-21-15)8-6-14(22)19-18-12-5-4-11(10-17)13(16)9-12/h1,4-5,9,18H,3,6-8H2,(H,19,22)
InChIKeyPDWKLONLSFHUID-UHFFFAOYSA-N
MW299.31 g/mol
LogP2.50
Rot. Bonds7

About 3-(3-but-3-ynyldiazirin-3-yl)-N'-(4-cyano-3-fluorophenyl)propanehydrazide

3-(3-but-3-ynyldiazirin-3-yl)-N'-(4-cyano-3-fluorophenyl)propanehydrazide (PubChem CID 167867290) has the molecular formula C15H14FN5O and a molecular weight of 299.31 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N'-(4-cyano-3-fluorophenyl)propanehydrazide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N'-(4-cyano-3-fluorophenyl)propanehydrazide
PubChem CID167867290
Molecular FormulaC15H14FN5O
Molecular Weight299.31 g/mol
Exact Mass299.12
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N'-(4-cyano-3-fluorophenyl)propanehydrazide
SMILESC#CCCC1(CCC(=O)NNc2ccc(C#N)c(F)c2)N=N1
InChIInChI=1S/C15H14FN5O/c1-2-3-7-15(20-21-15)8-6-14(22)19-18-12-5-4-11(10-17)13(16)9-12/h1,4-5,9,18H,3,6-8H2,(H,19,22)
InChIKeyPDWKLONLSFHUID-UHFFFAOYSA-N
XLogP2.50
TPSA89.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-fluorobenzonitrile
CID 166417057
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide
CID 167985239
2-(4-cyano-3-fluoroanilino)acetic acid
CID 127019892
N-(4-cyano-3-fluorophenyl)propanamide
CID 130705875
methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethylamino]benzoate
CID 167863790
N-butan-2-yl-3-(4-cyano-3-fluoroanilino)propanamide
CID 115367391
N'-(4-fluorophenyl)hept-6-ynehydrazide
CID 126805755
2-fluoro-4-(pent-1-yn-3-ylamino)benzonitrile
CID 106230801
4-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,1-difluoroethoxy]benzoic acid
CID 166430454
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-oxo-2-(trifluoromethyl)chromen-6-yl]propanamide
CID 167990514
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-[3-(2,5-dioxoimidazolidin-1-yl)propanoylamino]phenyl]propanamide
CID 166423141
N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide
CID 166416382

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N'-(4-cyano-3-fluorophenyl)propanehydrazide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N'-(4-cyano-3-fluorophenyl)propanehydrazide (CID 167867290) is 3-(3-but-3-ynyldiazirin-3-yl)-N'-(4-cyano-3-fluorophenyl)propanehydrazide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N'-(4-cyano-3-fluorophenyl)propanehydrazide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N'-(4-cyano-3-fluorophenyl)propanehydrazide is C#CCCC1(CCC(=O)NNc2ccc(C#N)c(F)c2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N'-(4-cyano-3-fluorophenyl)propanehydrazide?
The InChIKey is PDWKLONLSFHUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O/c1-2-3-7-15(20-21-15)8-6-14(22)19-18-12-5-4-11(10-17)13(16)9-12/h1,4-5,9,18H,3,6-8H2,(H,19,22).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N'-(4-cyano-3-fluorophenyl)propanehydrazide?
3-(3-but-3-ynyldiazirin-3-yl)-N'-(4-cyano-3-fluorophenyl)propanehydrazide has a molecular weight of 299.31 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N'-(4-cyano-3-fluorophenyl)propanehydrazide is sourced from PubChem (CID 167867290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).