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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Related Compounds

7-chloro-2-[(4-methoxyphenyl)methyl]-5-(1-propan-2-ylpyrazol-4-yl)pyrazolo[4,3-d]pyrimidine
CID 90104061
7-chloro-2-[(4-methoxyphenyl)methyl]-5-(1-methyl-1,2,4-triazol-3-yl)pyrazolo[4,3-d]pyrimidine
CID 90105081
7-chloro-2-[(4-methoxyphenyl)methyl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,3-d]pyrimidine
CID 86675255
7-chloro-5-(2,6-difluorophenyl)-2-[(4-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidine
CID 86675306
7-chloro-5-(2,5-dimethoxyphenyl)-2-[(4-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidine
CID 86675269
7-chloro-2-[(4-methoxyphenyl)methyl]-5-(2-phenylcyclopropyl)pyrazolo[4,3-d]pyrimidine
CID 90103986
6-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine
CID 177223164
3-methoxy-6-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyridazine
CID 72855762
2-chloro-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyridine
CID 137373649
4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]aniline
CID 63328527
4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-6-propan-2-ylpyrimidine
CID 121496283
5-fluoro-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-pyrrolidin-1-ylpyrimidine
CID 74251099

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).