3-[(4-chlorophenyl)methyl]-2-methyl-5-(4-propan-2-yloxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C23H22ClN3O2 — CID 70925390

IUPAC3-[(4-chlorophenyl)methyl]-2-methyl-5-(4-propan-2-yloxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1[nH]n2c(=O)cc(-c3ccc(OC(C)C)cc3)nc2c1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3O2/c1-14(2)29-19-10-6-17(7-11-19)21-13-22(28)27-23(25-21)20(15(3)26-27)12-16-4-8-18(24)9-5-16/h4-11,13-14,26H,12H2,1-3H3
InChIKeyJPRTXBPBJCRSBF-UHFFFAOYSA-N
MW407.90 g/mol
LogP5.03
Rot. Bonds5

About 3-[(4-chlorophenyl)methyl]-2-methyl-5-(4-propan-2-yloxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-[(4-chlorophenyl)methyl]-2-methyl-5-(4-propan-2-yloxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 70925390) has the molecular formula C23H22ClN3O2 and a molecular weight of 407.90 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-methyl-5-(4-propan-2-yloxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2-methyl-5-(4-propan-2-yloxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID70925390
Molecular FormulaC23H22ClN3O2
Molecular Weight407.90 g/mol
Exact Mass407.14
IUPAC Name3-[(4-chlorophenyl)methyl]-2-methyl-5-(4-propan-2-yloxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1[nH]n2c(=O)cc(-c3ccc(OC(C)C)cc3)nc2c1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3O2/c1-14(2)29-19-10-6-17(7-11-19)21-13-22(28)27-23(25-21)20(15(3)26-27)12-16-4-8-18(24)9-5-16/h4-11,13-14,26H,12H2,1-3H3
InChIKeyJPRTXBPBJCRSBF-UHFFFAOYSA-N
XLogP5.03
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.90
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-2-methyl-5-(4-propan-2-yloxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-methyl-5-(4-propan-2-yloxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 70925390) is 3-[(4-chlorophenyl)methyl]-2-methyl-5-(4-propan-2-yloxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2-methyl-5-(4-propan-2-yloxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-methyl-5-(4-propan-2-yloxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1[nH]n2c(=O)cc(-c3ccc(OC(C)C)cc3)nc2c1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2-methyl-5-(4-propan-2-yloxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JPRTXBPBJCRSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2/c1-14(2)29-19-10-6-17(7-11-19)21-13-22(28)27-23(25-21)20(15(3)26-27)12-16-4-8-18(24)9-5-16/h4-11,13-14,26H,12H2,1-3H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-2-methyl-5-(4-propan-2-yloxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-[(4-chlorophenyl)methyl]-2-methyl-5-(4-propan-2-yloxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 407.90 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-2-methyl-5-(4-propan-2-yloxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 70925390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).