3-[1-(3-methoxyphenyl)-3-(methylamino)propyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one

C22H23N5O2 — CID 155594124

IUPAC3-[1-(3-methoxyphenyl)-3-(methylamino)propyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one
SMILESCNCCC(c1cccc(OC)c1)n1cnc2ccc(-c3cn[nH]c3)cc2c1=O
InChIInChI=1S/C22H23N5O2/c1-23-9-8-21(16-4-3-5-18(10-16)29-2)27-14-24-20-7-6-15(11-19(20)22(27)28)17-12-25-26-13-17/h3-7,10-14,21,23H,8-9H2,1-2H3,(H,25,26)
InChIKeyGGOKZYYLQABONW-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.99
Rot. Bonds7

About 3-[1-(3-methoxyphenyl)-3-(methylamino)propyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one

3-[1-(3-methoxyphenyl)-3-(methylamino)propyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one (PubChem CID 155594124) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 3-[1-(3-methoxyphenyl)-3-(methylamino)propyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one.

Molecular Properties

Compound Name3-[1-(3-methoxyphenyl)-3-(methylamino)propyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one
PubChem CID155594124
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name3-[1-(3-methoxyphenyl)-3-(methylamino)propyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one
SMILESCNCCC(c1cccc(OC)c1)n1cnc2ccc(-c3cn[nH]c3)cc2c1=O
InChIInChI=1S/C22H23N5O2/c1-23-9-8-21(16-4-3-5-18(10-16)29-2)27-14-24-20-7-6-15(11-19(20)22(27)28)17-12-25-26-13-17/h3-7,10-14,21,23H,8-9H2,1-2H3,(H,25,26)
InChIKeyGGOKZYYLQABONW-UHFFFAOYSA-N
XLogP2.99
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methoxyphenyl)-3-(methylamino)propyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one?
The IUPAC name of 3-[1-(3-methoxyphenyl)-3-(methylamino)propyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one (CID 155594124) is 3-[1-(3-methoxyphenyl)-3-(methylamino)propyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one.
What is the SMILES notation for 3-[1-(3-methoxyphenyl)-3-(methylamino)propyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one?
The canonical SMILES for 3-[1-(3-methoxyphenyl)-3-(methylamino)propyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one is CNCCC(c1cccc(OC)c1)n1cnc2ccc(-c3cn[nH]c3)cc2c1=O.
What is the InChIKey of 3-[1-(3-methoxyphenyl)-3-(methylamino)propyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one?
The InChIKey is GGOKZYYLQABONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-23-9-8-21(16-4-3-5-18(10-16)29-2)27-14-24-20-7-6-15(11-19(20)22(27)28)17-12-25-26-13-17/h3-7,10-14,21,23H,8-9H2,1-2H3,(H,25,26).
What are the key properties of 3-[1-(3-methoxyphenyl)-3-(methylamino)propyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one?
3-[1-(3-methoxyphenyl)-3-(methylamino)propyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one has a molecular weight of 389.46 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methoxyphenyl)-3-(methylamino)propyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one is sourced from PubChem (CID 155594124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).