[2-[3-(2-methoxy-4-pyrazol-1-ylphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-morpholin-4-ylmethanone

C29H28N6O3 — CID 59026269

IUPAC[2-[3-(2-methoxy-4-pyrazol-1-ylphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-morpholin-4-ylmethanone
SMILESCOc1cc(-n2cccn2)ccc1-c1c(C)nn2c(-c3ccccc3C(=O)N3CCOCC3)cc(C)nc12
InChIInChI=1S/C29H28N6O3/c1-19-17-25(22-7-4-5-8-23(22)29(36)33-13-15-38-16-14-33)35-28(31-19)27(20(2)32-35)24-10-9-21(18-26(24)37-3)34-12-6-11-30-34/h4-12,17-18H,13-16H2,1-3H3
InChIKeyBRPOKTGCDJZNHC-UHFFFAOYSA-N
MW508.58 g/mol
LogP4.35
Rot. Bonds5

About [2-[3-(2-methoxy-4-pyrazol-1-ylphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-morpholin-4-ylmethanone

[2-[3-(2-methoxy-4-pyrazol-1-ylphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 59026269) has the molecular formula C29H28N6O3 and a molecular weight of 508.58 g/mol. Its IUPAC name is [2-[3-(2-methoxy-4-pyrazol-1-ylphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[3-(2-methoxy-4-pyrazol-1-ylphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-morpholin-4-ylmethanone
PubChem CID59026269
Molecular FormulaC29H28N6O3
Molecular Weight508.58 g/mol
Exact Mass508.22
IUPAC Name[2-[3-(2-methoxy-4-pyrazol-1-ylphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-morpholin-4-ylmethanone
SMILESCOc1cc(-n2cccn2)ccc1-c1c(C)nn2c(-c3ccccc3C(=O)N3CCOCC3)cc(C)nc12
InChIInChI=1S/C29H28N6O3/c1-19-17-25(22-7-4-5-8-23(22)29(36)33-13-15-38-16-14-33)35-28(31-19)27(20(2)32-35)24-10-9-21(18-26(24)37-3)34-12-6-11-30-34/h4-12,17-18H,13-16H2,1-3H3
InChIKeyBRPOKTGCDJZNHC-UHFFFAOYSA-N
XLogP4.35
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(2-methoxy-4-pyrazol-1-ylphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[3-(2-methoxy-4-pyrazol-1-ylphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-morpholin-4-ylmethanone (CID 59026269) is [2-[3-(2-methoxy-4-pyrazol-1-ylphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[3-(2-methoxy-4-pyrazol-1-ylphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[3-(2-methoxy-4-pyrazol-1-ylphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-morpholin-4-ylmethanone is COc1cc(-n2cccn2)ccc1-c1c(C)nn2c(-c3ccccc3C(=O)N3CCOCC3)cc(C)nc12.
What is the InChIKey of [2-[3-(2-methoxy-4-pyrazol-1-ylphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is BRPOKTGCDJZNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O3/c1-19-17-25(22-7-4-5-8-23(22)29(36)33-13-15-38-16-14-33)35-28(31-19)27(20(2)32-35)24-10-9-21(18-26(24)37-3)34-12-6-11-30-34/h4-12,17-18H,13-16H2,1-3H3.
What are the key properties of [2-[3-(2-methoxy-4-pyrazol-1-ylphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-morpholin-4-ylmethanone?
[2-[3-(2-methoxy-4-pyrazol-1-ylphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 508.58 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-methoxy-4-pyrazol-1-ylphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 59026269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).