6-[(4-chlorophenyl)methyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-one

C25H25ClN6O3 — CID 53030633

IUPAC6-[(4-chlorophenyl)methyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-one
SMILESCOc1cc2c(cc1OC)n(Cc1ccc(Cl)cc1)c(=O)n1nc(CCn3nc(C)cc3C)nc21
InChIInChI=1S/C25H25ClN6O3/c1-15-11-16(2)31(28-15)10-9-23-27-24-19-12-21(34-3)22(35-4)13-20(19)30(25(33)32(24)29-23)14-17-5-7-18(26)8-6-17/h5-8,11-13H,9-10,14H2,1-4H3
InChIKeyQORNDCKJTOZWHH-UHFFFAOYSA-N
MW492.97 g/mol
LogP3.82
Rot. Bonds7

About 6-[(4-chlorophenyl)methyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-one

6-[(4-chlorophenyl)methyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-one (PubChem CID 53030633) has the molecular formula C25H25ClN6O3 and a molecular weight of 492.97 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-one
PubChem CID53030633
Molecular FormulaC25H25ClN6O3
Molecular Weight492.97 g/mol
Exact Mass492.17
IUPAC Name6-[(4-chlorophenyl)methyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-one
SMILESCOc1cc2c(cc1OC)n(Cc1ccc(Cl)cc1)c(=O)n1nc(CCn3nc(C)cc3C)nc21
InChIInChI=1S/C25H25ClN6O3/c1-15-11-16(2)31(28-15)10-9-23-27-24-19-12-21(34-3)22(35-4)13-20(19)30(25(33)32(24)29-23)14-17-5-7-18(26)8-6-17/h5-8,11-13H,9-10,14H2,1-4H3
InChIKeyQORNDCKJTOZWHH-UHFFFAOYSA-N
XLogP3.82
TPSA88.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.97
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-one?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-one (CID 53030633) is 6-[(4-chlorophenyl)methyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-one.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-one?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-one is COc1cc2c(cc1OC)n(Cc1ccc(Cl)cc1)c(=O)n1nc(CCn3nc(C)cc3C)nc21.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-one?
The InChIKey is QORNDCKJTOZWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O3/c1-15-11-16(2)31(28-15)10-9-23-27-24-19-12-21(34-3)22(35-4)13-20(19)30(25(33)32(24)29-23)14-17-5-7-18(26)8-6-17/h5-8,11-13H,9-10,14H2,1-4H3.
What are the key properties of 6-[(4-chlorophenyl)methyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-one?
6-[(4-chlorophenyl)methyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-one has a molecular weight of 492.97 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-one is sourced from PubChem (CID 53030633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).