4-ethynyl-1-(1H-indazol-6-ylmethyl)pyrrolidin-2-one

C14H13N3O — CID 168501809

IUPAC4-ethynyl-1-(1H-indazol-6-ylmethyl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(Cc2ccc3cn[nH]c3c2)C1
InChIInChI=1S/C14H13N3O/c1-2-10-6-14(18)17(8-10)9-11-3-4-12-7-15-16-13(12)5-11/h1,3-5,7,10H,6,8-9H2,(H,15,16)
InChIKeyDDNYXZUATVFEHN-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.54
Rot. Bonds2

About 4-ethynyl-1-(1H-indazol-6-ylmethyl)pyrrolidin-2-one

4-ethynyl-1-(1H-indazol-6-ylmethyl)pyrrolidin-2-one (PubChem CID 168501809) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 4-ethynyl-1-(1H-indazol-6-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-(1H-indazol-6-ylmethyl)pyrrolidin-2-one
PubChem CID168501809
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name4-ethynyl-1-(1H-indazol-6-ylmethyl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(Cc2ccc3cn[nH]c3c2)C1
InChIInChI=1S/C14H13N3O/c1-2-10-6-14(18)17(8-10)9-11-3-4-12-7-15-16-13(12)5-11/h1,3-5,7,10H,6,8-9H2,(H,15,16)
InChIKeyDDNYXZUATVFEHN-UHFFFAOYSA-N
XLogP1.54
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-1-(1H-indazol-6-ylmethyl)pyrrolidin-2-one
CID 168508451
4-ethynyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-2-one
CID 168501821
4-(aminomethyl)-1-[2-(1H-indazol-6-yl)ethyl]pyrrolidin-2-one
CID 168660252
4-ethynyl-1-[(3-phenylphenyl)methyl]pyrrolidin-2-one
CID 168501804
1-[(3,5-difluorophenyl)methyl]-4-ethynylpyrrolidin-2-one
CID 168501805
4-[(4-ethynyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid
CID 168501757
4-ethynyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
CID 168500974
4-ethynyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one
CID 168500349
1-[2-(3H-benzimidazol-5-yl)ethyl]-4-ethynylpyrrolidin-2-one
CID 168501641
1-[(1-benzylpyrazol-4-yl)methyl]-4-ethynylpyrrolidin-2-one
CID 168501848
1-[[3-(difluoromethoxy)phenyl]methyl]-4-ethynylpyrrolidin-2-one
CID 168501837
(4S)-4-(1H-indazol-6-ylmethylamino)-1-(2-morpholin-4-ylethyl)pyrrolidin-2-one
CID 124612429

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-(1H-indazol-6-ylmethyl)pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-(1H-indazol-6-ylmethyl)pyrrolidin-2-one (CID 168501809) is 4-ethynyl-1-(1H-indazol-6-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-(1H-indazol-6-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-(1H-indazol-6-ylmethyl)pyrrolidin-2-one is C#CC1CC(=O)N(Cc2ccc3cn[nH]c3c2)C1.
What is the InChIKey of 4-ethynyl-1-(1H-indazol-6-ylmethyl)pyrrolidin-2-one?
The InChIKey is DDNYXZUATVFEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-2-10-6-14(18)17(8-10)9-11-3-4-12-7-15-16-13(12)5-11/h1,3-5,7,10H,6,8-9H2,(H,15,16).
What are the key properties of 4-ethynyl-1-(1H-indazol-6-ylmethyl)pyrrolidin-2-one?
4-ethynyl-1-(1H-indazol-6-ylmethyl)pyrrolidin-2-one has a molecular weight of 239.28 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-(1H-indazol-6-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168501809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).