5-[(4-chlorophenyl)methyl]-1,3,4-trimethylpyrano[3,2-d]pyrazol-6-one

C16H15ClN2O2 — CID 134086954

IUPAC5-[(4-chlorophenyl)methyl]-1,3,4-trimethylpyrano[3,2-d]pyrazol-6-one
SMILESCc1nn(C)c2oc(=O)c(Cc3ccc(Cl)cc3)c(C)c12
InChIInChI=1S/C16H15ClN2O2/c1-9-13(8-11-4-6-12(17)7-5-11)16(20)21-15-14(9)10(2)18-19(15)3/h4-7H,8H2,1-3H3
InChIKeyPLEJHOYJACGAFR-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.39
Rot. Bonds2

About 5-[(4-chlorophenyl)methyl]-1,3,4-trimethylpyrano[3,2-d]pyrazol-6-one

5-[(4-chlorophenyl)methyl]-1,3,4-trimethylpyrano[3,2-d]pyrazol-6-one (PubChem CID 134086954) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-1,3,4-trimethylpyrano[3,2-d]pyrazol-6-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-1,3,4-trimethylpyrano[3,2-d]pyrazol-6-one
PubChem CID134086954
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name5-[(4-chlorophenyl)methyl]-1,3,4-trimethylpyrano[3,2-d]pyrazol-6-one
SMILESCc1nn(C)c2oc(=O)c(Cc3ccc(Cl)cc3)c(C)c12
InChIInChI=1S/C16H15ClN2O2/c1-9-13(8-11-4-6-12(17)7-5-11)16(20)21-15-14(9)10(2)18-19(15)3/h4-7H,8H2,1-3H3
InChIKeyPLEJHOYJACGAFR-UHFFFAOYSA-N
XLogP3.39
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorophenyl)-5-ethyl-3,4-dimethylpyrano[3,2-d]pyrazol-6-one
CID 50888600
2-[3,4-dimethyl-1-(4-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid
CID 50888643
5-[(4-chlorophenyl)methyl]-2-methyl-4-pyrrol-1-yl-1,2,4-triazol-3-one
CID 10850938
2-[(4-chlorophenyl)methyl]-4,5-dimethyl-1,2,4-triazol-3-one
CID 134087386
1-(4-chlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 28738492
2-[3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid
CID 50888973
1-(4-chlorophenyl)-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-amine
CID 105085290
5-(chloromethyl)-3-[(4-chlorophenyl)methyl]-1-methyl-1,2,4-triazole
CID 15917217
2-[1-(2-bromophenyl)-3,4-dimethyl-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid
CID 50888982
3-[(4-chlorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde
CID 115093132
2-[(4-chlorophenyl)methyl]-4,5-dimethylpyrazol-3-amine
CID 63279074
5-[(4-chlorophenyl)methyl]-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 135617939

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-1,3,4-trimethylpyrano[3,2-d]pyrazol-6-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-1,3,4-trimethylpyrano[3,2-d]pyrazol-6-one (CID 134086954) is 5-[(4-chlorophenyl)methyl]-1,3,4-trimethylpyrano[3,2-d]pyrazol-6-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-1,3,4-trimethylpyrano[3,2-d]pyrazol-6-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-1,3,4-trimethylpyrano[3,2-d]pyrazol-6-one is Cc1nn(C)c2oc(=O)c(Cc3ccc(Cl)cc3)c(C)c12.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-1,3,4-trimethylpyrano[3,2-d]pyrazol-6-one?
The InChIKey is PLEJHOYJACGAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-9-13(8-11-4-6-12(17)7-5-11)16(20)21-15-14(9)10(2)18-19(15)3/h4-7H,8H2,1-3H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-1,3,4-trimethylpyrano[3,2-d]pyrazol-6-one?
5-[(4-chlorophenyl)methyl]-1,3,4-trimethylpyrano[3,2-d]pyrazol-6-one has a molecular weight of 302.76 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-1,3,4-trimethylpyrano[3,2-d]pyrazol-6-one is sourced from PubChem (CID 134086954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).