3-[(E)-but-1-enyl]-5-chloro-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine

C24H22ClN3O2 — CID 134315433

IUPAC3-[(E)-but-1-enyl]-5-chloro-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine
SMILESCC/C=C/c1c(-c2ccccc2)nn2c(OC)c(-c3ccc(OC)cc3)c(Cl)nc12
InChIInChI=1S/C24H22ClN3O2/c1-4-5-11-19-21(17-9-7-6-8-10-17)27-28-23(19)26-22(25)20(24(28)30-3)16-12-14-18(29-2)15-13-16/h5-15H,4H2,1-3H3/b11-5+
InChIKeyIOSSLCOCCCHNHK-VZUCSPMQSA-N
MW419.91 g/mol
LogP6.16
Rot. Bonds6

About 3-[(E)-but-1-enyl]-5-chloro-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine

3-[(E)-but-1-enyl]-5-chloro-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine (PubChem CID 134315433) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is 3-[(E)-but-1-enyl]-5-chloro-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-[(E)-but-1-enyl]-5-chloro-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine
PubChem CID134315433
Molecular FormulaC24H22ClN3O2
Molecular Weight419.91 g/mol
Exact Mass419.14
IUPAC Name3-[(E)-but-1-enyl]-5-chloro-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine
SMILESCC/C=C/c1c(-c2ccccc2)nn2c(OC)c(-c3ccc(OC)cc3)c(Cl)nc12
InChIInChI=1S/C24H22ClN3O2/c1-4-5-11-19-21(17-9-7-6-8-10-17)27-28-23(19)26-22(25)20(24(28)30-3)16-12-14-18(29-2)15-13-16/h5-15H,4H2,1-3H3/b11-5+
InChIKeyIOSSLCOCCCHNHK-VZUCSPMQSA-N
XLogP6.16
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5H-Cyclopenta(d)pyrazolo(1,5-a)pyrimidin-8-amine, 3-(2-chloro-4-methoxyphenyl)-N-(1-ethylpropyl)-6,7-dihydro-2-methyl-
CID 9801039
Bms-561388
CID 9908904
Pyrazolo[1,5-a]-1,3,5-triazine, 12-35
CID 42618197
6-(4-Methoxy-phenyl)-3-phenyl-pyrazolo[1,5-a]pyrimidine
CID 5329337
2-(4-Methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine
CID 754731
2-[6-(4-Methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine
CID 5329459
Pyrazolo[1,5-a]-1,3,5-triazine, 12-1
CID 42618165
Pyrazolo[1,5-a]-1,3,5-triazine, 12-2
CID 42618166
Pyrazolo[1,5-a]-1,3,5-triazine, 12-4
CID 42618167
Pyrazolo[1,5-a]-1,3,5-triazine, 12-5
CID 42618168
Pyrazolo[1,5-a]-1,3,5-triazine, 12-6
CID 42618169
Pyrazolo[1,5-a]-1,3,5-triazine, 12-7
CID 42618170

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-1-enyl]-5-chloro-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-[(E)-but-1-enyl]-5-chloro-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine (CID 134315433) is 3-[(E)-but-1-enyl]-5-chloro-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-[(E)-but-1-enyl]-5-chloro-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-[(E)-but-1-enyl]-5-chloro-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine is CC/C=C/c1c(-c2ccccc2)nn2c(OC)c(-c3ccc(OC)cc3)c(Cl)nc12.
What is the InChIKey of 3-[(E)-but-1-enyl]-5-chloro-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine?
The InChIKey is IOSSLCOCCCHNHK-VZUCSPMQSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c1-4-5-11-19-21(17-9-7-6-8-10-17)27-28-23(19)26-22(25)20(24(28)30-3)16-12-14-18(29-2)15-13-16/h5-15H,4H2,1-3H3/b11-5+.
What are the key properties of 3-[(E)-but-1-enyl]-5-chloro-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine?
3-[(E)-but-1-enyl]-5-chloro-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine has a molecular weight of 419.91 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-1-enyl]-5-chloro-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 134315433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).