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

C20H21ClN6O — CID 90104713

IUPAC7-chloro-2-[(4-methoxyphenyl)methyl]-5-[1-(2-methylpropyl)pyrazol-4-yl]pyrazolo[4,3-d]pyrimidine
SMILESCOc1ccc(Cn2cc3nc(-c4cnn(CC(C)C)c4)nc(Cl)c3n2)cc1
InChIInChI=1S/C20H21ClN6O/c1-13(2)9-26-11-15(8-22-26)20-23-17-12-27(25-18(17)19(21)24-20)10-14-4-6-16(28-3)7-5-14/h4-8,11-13H,9-10H2,1-3H3
InChIKeyKSTPESJFFUEEKI-UHFFFAOYSA-N
MW396.88 g/mol
LogP4.06
Rot. Bonds6

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

7-chloro-2-[(4-methoxyphenyl)methyl]-5-[1-(2-methylpropyl)pyrazol-4-yl]pyrazolo[4,3-d]pyrimidine (PubChem CID 90104713) has the molecular formula C20H21ClN6O and a molecular weight of 396.88 g/mol. Its IUPAC name is 7-chloro-2-[(4-methoxyphenyl)methyl]-5-[1-(2-methylpropyl)pyrazol-4-yl]pyrazolo[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-chloro-2-[(4-methoxyphenyl)methyl]-5-[1-(2-methylpropyl)pyrazol-4-yl]pyrazolo[4,3-d]pyrimidine
PubChem CID90104713
Molecular FormulaC20H21ClN6O
Molecular Weight396.88 g/mol
Exact Mass396.15
IUPAC Name7-chloro-2-[(4-methoxyphenyl)methyl]-5-[1-(2-methylpropyl)pyrazol-4-yl]pyrazolo[4,3-d]pyrimidine
SMILESCOc1ccc(Cn2cc3nc(-c4cnn(CC(C)C)c4)nc(Cl)c3n2)cc1
InChIInChI=1S/C20H21ClN6O/c1-13(2)9-26-11-15(8-22-26)20-23-17-12-27(25-18(17)19(21)24-20)10-14-4-6-16(28-3)7-5-14/h4-8,11-13H,9-10H2,1-3H3
InChIKeyKSTPESJFFUEEKI-UHFFFAOYSA-N
XLogP4.06
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(4-methoxyphenyl)methyl]-5-[1-(2-methylpropyl)pyrazol-4-yl]pyrazolo[4,3-d]pyrimidine?
The IUPAC name of 7-chloro-2-[(4-methoxyphenyl)methyl]-5-[1-(2-methylpropyl)pyrazol-4-yl]pyrazolo[4,3-d]pyrimidine (CID 90104713) is 7-chloro-2-[(4-methoxyphenyl)methyl]-5-[1-(2-methylpropyl)pyrazol-4-yl]pyrazolo[4,3-d]pyrimidine.
What is the SMILES notation for 7-chloro-2-[(4-methoxyphenyl)methyl]-5-[1-(2-methylpropyl)pyrazol-4-yl]pyrazolo[4,3-d]pyrimidine?
The canonical SMILES for 7-chloro-2-[(4-methoxyphenyl)methyl]-5-[1-(2-methylpropyl)pyrazol-4-yl]pyrazolo[4,3-d]pyrimidine is COc1ccc(Cn2cc3nc(-c4cnn(CC(C)C)c4)nc(Cl)c3n2)cc1.
What is the InChIKey of 7-chloro-2-[(4-methoxyphenyl)methyl]-5-[1-(2-methylpropyl)pyrazol-4-yl]pyrazolo[4,3-d]pyrimidine?
The InChIKey is KSTPESJFFUEEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O/c1-13(2)9-26-11-15(8-22-26)20-23-17-12-27(25-18(17)19(21)24-20)10-14-4-6-16(28-3)7-5-14/h4-8,11-13H,9-10H2,1-3H3.
What are the key properties of 7-chloro-2-[(4-methoxyphenyl)methyl]-5-[1-(2-methylpropyl)pyrazol-4-yl]pyrazolo[4,3-d]pyrimidine?
7-chloro-2-[(4-methoxyphenyl)methyl]-5-[1-(2-methylpropyl)pyrazol-4-yl]pyrazolo[4,3-d]pyrimidine has a molecular weight of 396.88 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(4-methoxyphenyl)methyl]-5-[1-(2-methylpropyl)pyrazol-4-yl]pyrazolo[4,3-d]pyrimidine is sourced from PubChem (CID 90104713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).