1-(2,3-dihydropyridin-6-yl)-4-(1H-indazol-5-yl)butane-1,4-dione

C16H15N3O2 — CID 144689506

IUPAC1-(2,3-dihydropyridin-6-yl)-4-(1H-indazol-5-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2[nH]ncc2c1)C1=NCCC=C1
InChIInChI=1S/C16H15N3O2/c20-15(6-7-16(21)14-3-1-2-8-17-14)11-4-5-13-12(9-11)10-18-19-13/h1,3-5,9-10H,2,6-8H2,(H,18,19)
InChIKeyXGRJJWXTKZMKHF-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.50
Rot. Bonds5

About 1-(2,3-dihydropyridin-6-yl)-4-(1H-indazol-5-yl)butane-1,4-dione

1-(2,3-dihydropyridin-6-yl)-4-(1H-indazol-5-yl)butane-1,4-dione (PubChem CID 144689506) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-(2,3-dihydropyridin-6-yl)-4-(1H-indazol-5-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydropyridin-6-yl)-4-(1H-indazol-5-yl)butane-1,4-dione
PubChem CID144689506
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name1-(2,3-dihydropyridin-6-yl)-4-(1H-indazol-5-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2[nH]ncc2c1)C1=NCCC=C1
InChIInChI=1S/C16H15N3O2/c20-15(6-7-16(21)14-3-1-2-8-17-14)11-4-5-13-12(9-11)10-18-19-13/h1,3-5,9-10H,2,6-8H2,(H,18,19)
InChIKeyXGRJJWXTKZMKHF-UHFFFAOYSA-N
XLogP2.50
TPSA75.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione
CID 90371204
1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione
CID 90371116
1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione
CID 90371162
N-methyl-1H-indazole-5-carboxamide
CID 22934041
3-(1H-indazole-5-carbonylamino)propanoic acid
CID 43354730
N-(2-amino-2-oxoethyl)-1H-indazole-5-carboxamide
CID 63929072
N-(dimethylaminomethylidene)-1H-indazole-5-carboxamide
CID 141183520
N-tert-butyl-1H-indazole-5-carboxamide
CID 22933425
N-cyano-1H-indazole-5-carboxamide
CID 79195271
[(3R,5S)-3,5-dimethylpiperazin-1-yl]-(1H-indazol-5-yl)methanone
CID 124589837
N-[(2R)-1-hydroxypropan-2-yl]-1H-indazole-5-carboxamide
CID 79027801
3-(1H-indazole-5-carbonylamino)butanoic acid
CID 43172665

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydropyridin-6-yl)-4-(1H-indazol-5-yl)butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydropyridin-6-yl)-4-(1H-indazol-5-yl)butane-1,4-dione (CID 144689506) is 1-(2,3-dihydropyridin-6-yl)-4-(1H-indazol-5-yl)butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydropyridin-6-yl)-4-(1H-indazol-5-yl)butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydropyridin-6-yl)-4-(1H-indazol-5-yl)butane-1,4-dione is O=C(CCC(=O)c1ccc2[nH]ncc2c1)C1=NCCC=C1.
What is the InChIKey of 1-(2,3-dihydropyridin-6-yl)-4-(1H-indazol-5-yl)butane-1,4-dione?
The InChIKey is XGRJJWXTKZMKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c20-15(6-7-16(21)14-3-1-2-8-17-14)11-4-5-13-12(9-11)10-18-19-13/h1,3-5,9-10H,2,6-8H2,(H,18,19).
What are the key properties of 1-(2,3-dihydropyridin-6-yl)-4-(1H-indazol-5-yl)butane-1,4-dione?
1-(2,3-dihydropyridin-6-yl)-4-(1H-indazol-5-yl)butane-1,4-dione has a molecular weight of 281.31 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydropyridin-6-yl)-4-(1H-indazol-5-yl)butane-1,4-dione is sourced from PubChem (CID 144689506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).