1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione

C16H12ClN3O2 — CID 90371116

IUPAC1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ncccc1Cl)c1ccc2[nH]ncc2c1
InChIInChI=1S/C16H12ClN3O2/c17-12-2-1-7-18-16(12)15(22)6-5-14(21)10-3-4-13-11(8-10)9-19-20-13/h1-4,7-9H,5-6H2,(H,19,20)
InChIKeyOJNLAOUXYSXNGE-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.46
Rot. Bonds5

About 1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione

1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione (PubChem CID 90371116) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione
PubChem CID90371116
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC Name1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ncccc1Cl)c1ccc2[nH]ncc2c1
InChIInChI=1S/C16H12ClN3O2/c17-12-2-1-7-18-16(12)15(22)6-5-14(21)10-3-4-13-11(8-10)9-19-20-13/h1-4,7-9H,5-6H2,(H,19,20)
InChIKeyOJNLAOUXYSXNGE-UHFFFAOYSA-N
XLogP3.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione
CID 90371162
1-(3-chloro-2-pyridinyl)-4-(3-fluorophenyl)butane-1,4-dione
CID 90371133
5-[5-(3-fluoro-2-pyridinyl)hexa-1,5-dien-2-yl]-1H-indazole
CID 139563370
1-(2,3-dihydropyridin-6-yl)-4-(1H-indazol-5-yl)butane-1,4-dione
CID 144689506
1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione
CID 90371204
1-(3-chloro-2-pyridinyl)-4,4,4-trifluorobutan-1-one
CID 103443231
ethane;1-(1H-indol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione
CID 144689335
7,8-dihydro-5H-1,6-naphthyridin-6-yl(1H-indazol-5-yl)methanone
CID 166197233
1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
CID 90371163
N-methyl-1H-indazole-5-carboxamide
CID 22934041
3-(1H-indazole-5-carbonylamino)propanoic acid
CID 43354730
2-(2-chlorophenoxy)-N-(1H-indazol-5-yl)acetamide
CID 17165269

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione (CID 90371116) is 1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione is O=C(CCC(=O)c1ncccc1Cl)c1ccc2[nH]ncc2c1.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione?
The InChIKey is OJNLAOUXYSXNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2/c17-12-2-1-7-18-16(12)15(22)6-5-14(21)10-3-4-13-11(8-10)9-19-20-13/h1-4,7-9H,5-6H2,(H,19,20).
What are the key properties of 1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione?
1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione has a molecular weight of 313.74 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione is sourced from PubChem (CID 90371116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).