1-[7-(5-ethyl-1H-1,2,4-triazol-3-yl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]-4-(4-methoxyphenyl)butan-1-one

C21H26N6O2 — CID 146114012

IUPAC1-[7-(5-ethyl-1H-1,2,4-triazol-3-yl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]-4-(4-methoxyphenyl)butan-1-one
SMILESCCc1nc(C2CN(C(=O)CCCc3ccc(OC)cc3)Cc3cn[nH]c32)n[nH]1
InChIInChI=1S/C21H26N6O2/c1-3-18-23-21(26-24-18)17-13-27(12-15-11-22-25-20(15)17)19(28)6-4-5-14-7-9-16(29-2)10-8-14/h7-11,17H,3-6,12-13H2,1-2H3,(H,22,25)(H,23,24,26)
InChIKeyZSPQKNVDXQIHTA-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.60
Rot. Bonds7

About 1-[7-(5-ethyl-1H-1,2,4-triazol-3-yl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]-4-(4-methoxyphenyl)butan-1-one

1-[7-(5-ethyl-1H-1,2,4-triazol-3-yl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]-4-(4-methoxyphenyl)butan-1-one (PubChem CID 146114012) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[7-(5-ethyl-1H-1,2,4-triazol-3-yl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]-4-(4-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name1-[7-(5-ethyl-1H-1,2,4-triazol-3-yl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]-4-(4-methoxyphenyl)butan-1-one
PubChem CID146114012
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name1-[7-(5-ethyl-1H-1,2,4-triazol-3-yl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]-4-(4-methoxyphenyl)butan-1-one
SMILESCCc1nc(C2CN(C(=O)CCCc3ccc(OC)cc3)Cc3cn[nH]c32)n[nH]1
InChIInChI=1S/C21H26N6O2/c1-3-18-23-21(26-24-18)17-13-27(12-15-11-22-25-20(15)17)19(28)6-4-5-14-7-9-16(29-2)10-8-14/h7-11,17H,3-6,12-13H2,1-2H3,(H,22,25)(H,23,24,26)
InChIKeyZSPQKNVDXQIHTA-UHFFFAOYSA-N
XLogP2.60
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[7-(5-ethyl-1H-1,2,4-triazol-3-yl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]-4-(4-methoxyphenyl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[7-(5-ethyl-1H-1,2,4-triazol-3-yl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 146114005
1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-4-(4-methoxyphenyl)butan-1-one
CID 56754045
4-(4-methoxyphenyl)-1-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
CID 164698300
13-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)tridecan-1-one
CID 10716127
4-(4-methoxyphenyl)-1-(2-sulfanylmorpholin-4-yl)butan-1-one
CID 176715120
13-(4-methoxyphenyl)-1-pyrrolidin-1-yltridecan-1-one
CID 11793763
4-(4-methoxyphenyl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
CID 118775678
1-(3-hydroxypyrrolidin-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 62917256
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pentan-1-one
CID 110398877
[1-[(4-methoxyphenyl)methyl]azetidin-2-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 146108730
1-[4-(4-methoxyphenyl)butyl]-3-(4,5,6,7-tetrahydro-1H-indazol-7-yl)urea
CID 75383168
5-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297855

Frequently Asked Questions

What is the IUPAC name of 1-[7-(5-ethyl-1H-1,2,4-triazol-3-yl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]-4-(4-methoxyphenyl)butan-1-one?
The IUPAC name of 1-[7-(5-ethyl-1H-1,2,4-triazol-3-yl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]-4-(4-methoxyphenyl)butan-1-one (CID 146114012) is 1-[7-(5-ethyl-1H-1,2,4-triazol-3-yl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]-4-(4-methoxyphenyl)butan-1-one.
What is the SMILES notation for 1-[7-(5-ethyl-1H-1,2,4-triazol-3-yl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]-4-(4-methoxyphenyl)butan-1-one?
The canonical SMILES for 1-[7-(5-ethyl-1H-1,2,4-triazol-3-yl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]-4-(4-methoxyphenyl)butan-1-one is CCc1nc(C2CN(C(=O)CCCc3ccc(OC)cc3)Cc3cn[nH]c32)n[nH]1.
What is the InChIKey of 1-[7-(5-ethyl-1H-1,2,4-triazol-3-yl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]-4-(4-methoxyphenyl)butan-1-one?
The InChIKey is ZSPQKNVDXQIHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-3-18-23-21(26-24-18)17-13-27(12-15-11-22-25-20(15)17)19(28)6-4-5-14-7-9-16(29-2)10-8-14/h7-11,17H,3-6,12-13H2,1-2H3,(H,22,25)(H,23,24,26).
What are the key properties of 1-[7-(5-ethyl-1H-1,2,4-triazol-3-yl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]-4-(4-methoxyphenyl)butan-1-one?
1-[7-(5-ethyl-1H-1,2,4-triazol-3-yl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]-4-(4-methoxyphenyl)butan-1-one has a molecular weight of 394.48 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(5-ethyl-1H-1,2,4-triazol-3-yl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]-4-(4-methoxyphenyl)butan-1-one is sourced from PubChem (CID 146114012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).