1-[2-(4-methoxyphenyl)-7-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

C22H22N4O2 — CID 170327360

IUPAC1-[2-(4-methoxyphenyl)-7-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2c(-c3ccncc3)c(-c3ccc(OC)cc3)nn2C(C)C1
InChIInChI=1S/C22H22N4O2/c1-4-20(27)25-13-15(2)26-19(14-25)21(16-9-11-23-12-10-16)22(24-26)17-5-7-18(28-3)8-6-17/h4-12,15H,1,13-14H2,2-3H3
InChIKeyUNJWZWJLTKSSAV-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.71
Rot. Bonds4

About 1-[2-(4-methoxyphenyl)-7-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

1-[2-(4-methoxyphenyl)-7-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 170327360) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-7-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)-7-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
PubChem CID170327360
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name1-[2-(4-methoxyphenyl)-7-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2c(-c3ccncc3)c(-c3ccc(OC)cc3)nn2C(C)C1
InChIInChI=1S/C22H22N4O2/c1-4-20(27)25-13-15(2)26-19(14-25)21(16-9-11-23-12-10-16)22(24-26)17-5-7-18(28-3)8-6-17/h4-12,15H,1,13-14H2,2-3H3
InChIKeyUNJWZWJLTKSSAV-UHFFFAOYSA-N
XLogP3.71
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)-7-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-(4-methoxyphenyl)-7-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 170327360) is 1-[2-(4-methoxyphenyl)-7-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)-7-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-(4-methoxyphenyl)-7-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1Cc2c(-c3ccncc3)c(-c3ccc(OC)cc3)nn2C(C)C1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)-7-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The InChIKey is UNJWZWJLTKSSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-4-20(27)25-13-15(2)26-19(14-25)21(16-9-11-23-12-10-16)22(24-26)17-5-7-18(28-3)8-6-17/h4-12,15H,1,13-14H2,2-3H3.
What are the key properties of 1-[2-(4-methoxyphenyl)-7-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
1-[2-(4-methoxyphenyl)-7-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 374.44 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)-7-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 170327360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).