5-methyl-2-[4-(thiadiazol-4-yl)phenyl]-4H-pyrazol-3-one

C12H10N4OS — CID 2739253

IUPAC5-methyl-2-[4-(thiadiazol-4-yl)phenyl]-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(-c3csnn3)cc2)C(=O)C1
InChIInChI=1S/C12H10N4OS/c1-8-6-12(17)16(14-8)10-4-2-9(3-5-10)11-7-18-15-13-11/h2-5,7H,6H2,1H3
InChIKeyDVPZKKTYXVRNFN-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.32
Rot. Bonds2

About 5-methyl-2-[4-(thiadiazol-4-yl)phenyl]-4H-pyrazol-3-one

5-methyl-2-[4-(thiadiazol-4-yl)phenyl]-4H-pyrazol-3-one (PubChem CID 2739253) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 5-methyl-2-[4-(thiadiazol-4-yl)phenyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-[4-(thiadiazol-4-yl)phenyl]-4H-pyrazol-3-one
PubChem CID2739253
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name5-methyl-2-[4-(thiadiazol-4-yl)phenyl]-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(-c3csnn3)cc2)C(=O)C1
InChIInChI=1S/C12H10N4OS/c1-8-6-12(17)16(14-8)10-4-2-9(3-5-10)11-7-18-15-13-11/h2-5,7H,6H2,1H3
InChIKeyDVPZKKTYXVRNFN-UHFFFAOYSA-N
XLogP2.32
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(thiadiazol-4-yl)phenyl]-4H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-[4-(thiadiazol-4-yl)phenyl]-4H-pyrazol-3-one (CID 2739253) is 5-methyl-2-[4-(thiadiazol-4-yl)phenyl]-4H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-[4-(thiadiazol-4-yl)phenyl]-4H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-[4-(thiadiazol-4-yl)phenyl]-4H-pyrazol-3-one is CC1=NN(c2ccc(-c3csnn3)cc2)C(=O)C1.
What is the InChIKey of 5-methyl-2-[4-(thiadiazol-4-yl)phenyl]-4H-pyrazol-3-one?
The InChIKey is DVPZKKTYXVRNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c1-8-6-12(17)16(14-8)10-4-2-9(3-5-10)11-7-18-15-13-11/h2-5,7H,6H2,1H3.
What are the key properties of 5-methyl-2-[4-(thiadiazol-4-yl)phenyl]-4H-pyrazol-3-one?
5-methyl-2-[4-(thiadiazol-4-yl)phenyl]-4H-pyrazol-3-one has a molecular weight of 258.31 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(thiadiazol-4-yl)phenyl]-4H-pyrazol-3-one is sourced from PubChem (CID 2739253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).