6-[2-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one

C23H22N4O3 — CID 29088522

IUPAC6-[2-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(-c2n[nH]c3c2CN(C(=O)Cc2ccc4c(c2)NC(=O)CO4)CC3)cc1
InChIInChI=1S/C23H22N4O3/c1-14-2-5-16(6-3-14)23-17-12-27(9-8-18(17)25-26-23)22(29)11-15-4-7-20-19(10-15)24-21(28)13-30-20/h2-7,10H,8-9,11-13H2,1H3,(H,24,28)(H,25,26)
InChIKeySPPSEDFHOOFSMH-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.84
Rot. Bonds3

About 6-[2-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one

6-[2-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 29088522) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 6-[2-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
PubChem CID29088522
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name6-[2-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(-c2n[nH]c3c2CN(C(=O)Cc2ccc4c(c2)NC(=O)CO4)CC3)cc1
InChIInChI=1S/C23H22N4O3/c1-14-2-5-16(6-3-14)23-17-12-27(9-8-18(17)25-26-23)22(29)11-15-4-7-20-19(10-15)24-21(28)13-30-20/h2-7,10H,8-9,11-13H2,1H3,(H,24,28)(H,25,26)
InChIKeySPPSEDFHOOFSMH-UHFFFAOYSA-N
XLogP2.84
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[2-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 59802876
6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064938
2-(4-methylphenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone
CID 121442780
6-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
CID 56744741
6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075325
6-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
CID 110801707
7-(2-oxo-2-piperidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 110770706
6-[2-oxo-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 110801255
3-(4-chlorophenyl)-1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 108725988
1-[3-(4-ethylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(4-methylphenyl)ethanone
CID 46076021
4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 110789900
[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone
CID 53185513

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one (CID 29088522) is 6-[2-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one is Cc1ccc(-c2n[nH]c3c2CN(C(=O)Cc2ccc4c(c2)NC(=O)CO4)CC3)cc1.
What is the InChIKey of 6-[2-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is SPPSEDFHOOFSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-14-2-5-16(6-3-14)23-17-12-27(9-8-18(17)25-26-23)22(29)11-15-4-7-20-19(10-15)24-21(28)13-30-20/h2-7,10H,8-9,11-13H2,1H3,(H,24,28)(H,25,26).
What are the key properties of 6-[2-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one?
6-[2-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 402.45 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 29088522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).