7-chloro-2-[(4-methoxyphenyl)methyl]-5-(1-methyl-1,2,4-triazol-3-yl)pyrazolo[4,3-d]pyrimidine

C16H14ClN7O — CID 90105081

IUPAC7-chloro-2-[(4-methoxyphenyl)methyl]-5-(1-methyl-1,2,4-triazol-3-yl)pyrazolo[4,3-d]pyrimidine
SMILESCOc1ccc(Cn2cc3nc(-c4ncn(C)n4)nc(Cl)c3n2)cc1
InChIInChI=1S/C16H14ClN7O/c1-23-9-18-15(22-23)16-19-12-8-24(21-13(12)14(17)20-16)7-10-3-5-11(25-2)6-4-10/h3-6,8-9H,7H2,1-2H3
InChIKeyIMWPRYIFFSPUMM-UHFFFAOYSA-N
MW355.79 g/mol
LogP2.33
Rot. Bonds4

About 7-chloro-2-[(4-methoxyphenyl)methyl]-5-(1-methyl-1,2,4-triazol-3-yl)pyrazolo[4,3-d]pyrimidine

7-chloro-2-[(4-methoxyphenyl)methyl]-5-(1-methyl-1,2,4-triazol-3-yl)pyrazolo[4,3-d]pyrimidine (PubChem CID 90105081) has the molecular formula C16H14ClN7O and a molecular weight of 355.79 g/mol. Its IUPAC name is 7-chloro-2-[(4-methoxyphenyl)methyl]-5-(1-methyl-1,2,4-triazol-3-yl)pyrazolo[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-chloro-2-[(4-methoxyphenyl)methyl]-5-(1-methyl-1,2,4-triazol-3-yl)pyrazolo[4,3-d]pyrimidine
PubChem CID90105081
Molecular FormulaC16H14ClN7O
Molecular Weight355.79 g/mol
Exact Mass355.09
IUPAC Name7-chloro-2-[(4-methoxyphenyl)methyl]-5-(1-methyl-1,2,4-triazol-3-yl)pyrazolo[4,3-d]pyrimidine
SMILESCOc1ccc(Cn2cc3nc(-c4ncn(C)n4)nc(Cl)c3n2)cc1
InChIInChI=1S/C16H14ClN7O/c1-23-9-18-15(22-23)16-19-12-8-24(21-13(12)14(17)20-16)7-10-3-5-11(25-2)6-4-10/h3-6,8-9H,7H2,1-2H3
InChIKeyIMWPRYIFFSPUMM-UHFFFAOYSA-N
XLogP2.33
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.79
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(4-methoxyphenyl)methyl]-5-(1-methyl-1,2,4-triazol-3-yl)pyrazolo[4,3-d]pyrimidine?
The IUPAC name of 7-chloro-2-[(4-methoxyphenyl)methyl]-5-(1-methyl-1,2,4-triazol-3-yl)pyrazolo[4,3-d]pyrimidine (CID 90105081) is 7-chloro-2-[(4-methoxyphenyl)methyl]-5-(1-methyl-1,2,4-triazol-3-yl)pyrazolo[4,3-d]pyrimidine.
What is the SMILES notation for 7-chloro-2-[(4-methoxyphenyl)methyl]-5-(1-methyl-1,2,4-triazol-3-yl)pyrazolo[4,3-d]pyrimidine?
The canonical SMILES for 7-chloro-2-[(4-methoxyphenyl)methyl]-5-(1-methyl-1,2,4-triazol-3-yl)pyrazolo[4,3-d]pyrimidine is COc1ccc(Cn2cc3nc(-c4ncn(C)n4)nc(Cl)c3n2)cc1.
What is the InChIKey of 7-chloro-2-[(4-methoxyphenyl)methyl]-5-(1-methyl-1,2,4-triazol-3-yl)pyrazolo[4,3-d]pyrimidine?
The InChIKey is IMWPRYIFFSPUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN7O/c1-23-9-18-15(22-23)16-19-12-8-24(21-13(12)14(17)20-16)7-10-3-5-11(25-2)6-4-10/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 7-chloro-2-[(4-methoxyphenyl)methyl]-5-(1-methyl-1,2,4-triazol-3-yl)pyrazolo[4,3-d]pyrimidine?
7-chloro-2-[(4-methoxyphenyl)methyl]-5-(1-methyl-1,2,4-triazol-3-yl)pyrazolo[4,3-d]pyrimidine has a molecular weight of 355.79 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(4-methoxyphenyl)methyl]-5-(1-methyl-1,2,4-triazol-3-yl)pyrazolo[4,3-d]pyrimidine is sourced from PubChem (CID 90105081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).