5-[4-[(4-chlorophenyl)methyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]-1,2-dihydropyrazol-3-one

C18H13ClN4OS — CID 66749551

IUPAC5-[4-[(4-chlorophenyl)methyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(-c2sc(-c3ccncc3)nc2Cc2ccc(Cl)cc2)[nH][nH]1
InChIInChI=1S/C18H13ClN4OS/c19-13-3-1-11(2-4-13)9-14-17(15-10-16(24)23-22-15)25-18(21-14)12-5-7-20-8-6-12/h1-8,10H,9H2,(H2,22,23,24)
InChIKeyCOVKUYHQUKNFAR-UHFFFAOYSA-N
MW368.85 g/mol
LogP4.13
Rot. Bonds4

About 5-[4-[(4-chlorophenyl)methyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]-1,2-dihydropyrazol-3-one

5-[4-[(4-chlorophenyl)methyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]-1,2-dihydropyrazol-3-one (PubChem CID 66749551) has the molecular formula C18H13ClN4OS and a molecular weight of 368.85 g/mol. Its IUPAC name is 5-[4-[(4-chlorophenyl)methyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[4-[(4-chlorophenyl)methyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]-1,2-dihydropyrazol-3-one
PubChem CID66749551
Molecular FormulaC18H13ClN4OS
Molecular Weight368.85 g/mol
Exact Mass368.05
IUPAC Name5-[4-[(4-chlorophenyl)methyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(-c2sc(-c3ccncc3)nc2Cc2ccc(Cl)cc2)[nH][nH]1
InChIInChI=1S/C18H13ClN4OS/c19-13-3-1-11(2-4-13)9-14-17(15-10-16(24)23-22-15)25-18(21-14)12-5-7-20-8-6-12/h1-8,10H,9H2,(H2,22,23,24)
InChIKeyCOVKUYHQUKNFAR-UHFFFAOYSA-N
XLogP4.13
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.85
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-chlorophenyl)methyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[4-[(4-chlorophenyl)methyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]-1,2-dihydropyrazol-3-one (CID 66749551) is 5-[4-[(4-chlorophenyl)methyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[4-[(4-chlorophenyl)methyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[4-[(4-chlorophenyl)methyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]-1,2-dihydropyrazol-3-one is O=c1cc(-c2sc(-c3ccncc3)nc2Cc2ccc(Cl)cc2)[nH][nH]1.
What is the InChIKey of 5-[4-[(4-chlorophenyl)methyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]-1,2-dihydropyrazol-3-one?
The InChIKey is COVKUYHQUKNFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4OS/c19-13-3-1-11(2-4-13)9-14-17(15-10-16(24)23-22-15)25-18(21-14)12-5-7-20-8-6-12/h1-8,10H,9H2,(H2,22,23,24).
What are the key properties of 5-[4-[(4-chlorophenyl)methyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]-1,2-dihydropyrazol-3-one?
5-[4-[(4-chlorophenyl)methyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]-1,2-dihydropyrazol-3-one has a molecular weight of 368.85 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-chlorophenyl)methyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 66749551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).