5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-1,2,4-triazole

C21H27N5O3 — CID 146043625

IUPAC5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1nc(Cc2ccc(OC)c(OC)c2)nc1-c1cc(C2CC2)n(C)n1
InChIInChI=1S/C21H27N5O3/c1-25-17(15-6-7-15)13-16(23-25)21-22-20(24-26(21)9-10-27-2)12-14-5-8-18(28-3)19(11-14)29-4/h5,8,11,13,15H,6-7,9-10,12H2,1-4H3
InChIKeyTWFZMKQDZSTPOU-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.81
Rot. Bonds9

About 5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-1,2,4-triazole

5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-1,2,4-triazole (PubChem CID 146043625) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-1,2,4-triazole
PubChem CID146043625
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1nc(Cc2ccc(OC)c(OC)c2)nc1-c1cc(C2CC2)n(C)n1
InChIInChI=1S/C21H27N5O3/c1-25-17(15-6-7-15)13-16(23-25)21-22-20(24-26(21)9-10-27-2)12-14-5-8-18(28-3)19(11-14)29-4/h5,8,11,13,15H,6-7,9-10,12H2,1-4H3
InChIKeyTWFZMKQDZSTPOU-UHFFFAOYSA-N
XLogP2.81
TPSA76.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(1S,2S,4S)-2-amino-4-[5-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclopentan-1-ol
CID 155498936
5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 146045366
5-(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole
CID 100643804
2-[3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S)-1-(methylamino)ethyl]-1,2,4-triazol-1-yl]ethanol
CID 72908223
2-[(3,4-dimethoxyphenyl)methyl]-N,5,6-trimethylpyrimidin-4-amine
CID 62192366
[5-[(3,4-dimethoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine
CID 131901923
4-[5-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-amine
CID 163318432
4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethylpyrimidine
CID 60995827
4-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 23605256
5-[(3,4-dimethoxyphenyl)methyl]-2H-tetrazole
CID 684046
3-[(3,4-dimethoxyphenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 119948333
10-cycloheptyl-4-[(3,4-dimethoxyphenyl)methyl]-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 20898531

Frequently Asked Questions

What is the IUPAC name of 5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-1,2,4-triazole?
The IUPAC name of 5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-1,2,4-triazole (CID 146043625) is 5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-1,2,4-triazole?
The canonical SMILES for 5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-1,2,4-triazole is COCCn1nc(Cc2ccc(OC)c(OC)c2)nc1-c1cc(C2CC2)n(C)n1.
What is the InChIKey of 5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-1,2,4-triazole?
The InChIKey is TWFZMKQDZSTPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-25-17(15-6-7-15)13-16(23-25)21-22-20(24-26(21)9-10-27-2)12-14-5-8-18(28-3)19(11-14)29-4/h5,8,11,13,15H,6-7,9-10,12H2,1-4H3.
What are the key properties of 5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-1,2,4-triazole?
5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-1,2,4-triazole has a molecular weight of 397.48 g/mol, XLogP of 2.81, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 146043625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).