[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone

C26H23N3O2 — CID 134809822

IUPAC[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone
SMILESCc1nn2c(c1-c1ccccc1Oc1ccccc1)N(C(=O)c1ccccc1)CCC2
InChIInChI=1S/C26H23N3O2/c1-19-24(22-15-8-9-16-23(22)31-21-13-6-3-7-14-21)25-28(17-10-18-29(25)27-19)26(30)20-11-4-2-5-12-20/h2-9,11-16H,10,17-18H2,1H3
InChIKeyDTJFSAHVFAIVFJ-UHFFFAOYSA-N
MW409.49 g/mol
LogP5.70
Rot. Bonds4

About [2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone

[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone (PubChem CID 134809822) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is [2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone
PubChem CID134809822
Molecular FormulaC26H23N3O2
Molecular Weight409.49 g/mol
Exact Mass409.18
IUPAC Name[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone
SMILESCc1nn2c(c1-c1ccccc1Oc1ccccc1)N(C(=O)c1ccccc1)CCC2
InChIInChI=1S/C26H23N3O2/c1-19-24(22-15-8-9-16-23(22)31-21-13-6-3-7-14-21)25-28(17-10-18-29(25)27-19)26(30)20-11-4-2-5-12-20/h2-9,11-16H,10,17-18H2,1H3
InChIKeyDTJFSAHVFAIVFJ-UHFFFAOYSA-N
XLogP5.70
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Zanubrutinib
CID 135565884
((plusmn))-Zanubrutinib
CID 135905454
2-(4-Phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983688
2-(4-Phenoxyphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983748
7-(Acrylamidomethyl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydro pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983767
(R)-Zanubrutinib
CID 137071299
N-(1-(5-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl)-9H-xanthene-9-carboxamide
CID 135735901
7-(2-(Methylamino)phenyl)-2-(4-phenoxy phenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136928070
7-(3-Acrylamidophenyl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136928142
2-(4-Phenoxyphenyl)-7-[4-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983691
7-(2-(N-methylacrylamido)phenyl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983730
2-(4-Phenoxyphenyl)-7-[2-(prop-2-enoylamino)propan-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983756

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone?
The IUPAC name of [2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone (CID 134809822) is [2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone.
What is the SMILES notation for [2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone?
The canonical SMILES for [2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone is Cc1nn2c(c1-c1ccccc1Oc1ccccc1)N(C(=O)c1ccccc1)CCC2.
What is the InChIKey of [2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone?
The InChIKey is DTJFSAHVFAIVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2/c1-19-24(22-15-8-9-16-23(22)31-21-13-6-3-7-14-21)25-28(17-10-18-29(25)27-19)26(30)20-11-4-2-5-12-20/h2-9,11-16H,10,17-18H2,1H3.
What are the key properties of [2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone?
[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone has a molecular weight of 409.49 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone is sourced from PubChem (CID 134809822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).