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

C19H17ClN4O3 — CID 3152412

IUPAC4-[[5-(4-chlorophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(c1ccc(-c2ccc(Cl)cc2)o1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C19H17ClN4O3/c1-9-15(18(25)23-21-9)17(16-10(2)22-24-19(16)26)14-8-7-13(27-14)11-3-5-12(20)6-4-11/h3-8,17H,1-2H3,(H2,21,23,25)(H2,22,24,26)
InChIKeyWWAQEVYNNMDUAM-UHFFFAOYSA-N
MW384.82 g/mol
LogP3.43
Rot. Bonds4

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

4-[[5-(4-chlorophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 3152412) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID3152412
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Name4-[[5-(4-chlorophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(c1ccc(-c2ccc(Cl)cc2)o1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C19H17ClN4O3/c1-9-15(18(25)23-21-9)17(16-10(2)22-24-19(16)26)14-8-7-13(27-14)11-3-5-12(20)6-4-11/h3-8,17H,1-2H3,(H2,21,23,25)(H2,22,24,26)
InChIKeyWWAQEVYNNMDUAM-UHFFFAOYSA-N
XLogP3.43
TPSA110.44 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chlorophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[[5-(4-chlorophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 3152412) is 4-[[5-(4-chlorophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[[5-(4-chlorophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[[5-(4-chlorophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1C(c1ccc(-c2ccc(Cl)cc2)o1)c1c(C)[nH][nH]c1=O.
What is the InChIKey of 4-[[5-(4-chlorophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is WWAQEVYNNMDUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-9-15(18(25)23-21-9)17(16-10(2)22-24-19(16)26)14-8-7-13(27-14)11-3-5-12(20)6-4-11/h3-8,17H,1-2H3,(H2,21,23,25)(H2,22,24,26).
What are the key properties of 4-[[5-(4-chlorophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[[5-(4-chlorophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 384.82 g/mol, XLogP of 3.43, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chlorophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 3152412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).