3-(cyclopropylmethyl)-2-(2-ethyl-4-methoxyphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

C23H29N3O2 — CID 68528420

IUPAC3-(cyclopropylmethyl)-2-(2-ethyl-4-methoxyphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCc1cc(OC)ccc1-c1nn2c(C)cc(C(C)C)c2c(=O)n1CC1CC1
InChIInChI=1S/C23H29N3O2/c1-6-17-12-18(28-5)9-10-19(17)22-24-26-15(4)11-20(14(2)3)21(26)23(27)25(22)13-16-7-8-16/h9-12,14,16H,6-8,13H2,1-5H3
InChIKeyMNKIKSJHNZITHN-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.58
Rot. Bonds6

About 3-(cyclopropylmethyl)-2-(2-ethyl-4-methoxyphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

3-(cyclopropylmethyl)-2-(2-ethyl-4-methoxyphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68528420) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-2-(2-ethyl-4-methoxyphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-2-(2-ethyl-4-methoxyphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68528420
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name3-(cyclopropylmethyl)-2-(2-ethyl-4-methoxyphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCc1cc(OC)ccc1-c1nn2c(C)cc(C(C)C)c2c(=O)n1CC1CC1
InChIInChI=1S/C23H29N3O2/c1-6-17-12-18(28-5)9-10-19(17)22-24-26-15(4)11-20(14(2)3)21(26)23(27)25(22)13-16-7-8-16/h9-12,14,16H,6-8,13H2,1-5H3
InChIKeyMNKIKSJHNZITHN-UHFFFAOYSA-N
XLogP4.58
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-2-(2-ethyl-4-methoxyphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-(cyclopropylmethyl)-2-(2-ethyl-4-methoxyphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68528420) is 3-(cyclopropylmethyl)-2-(2-ethyl-4-methoxyphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-(cyclopropylmethyl)-2-(2-ethyl-4-methoxyphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-(cyclopropylmethyl)-2-(2-ethyl-4-methoxyphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCc1cc(OC)ccc1-c1nn2c(C)cc(C(C)C)c2c(=O)n1CC1CC1.
What is the InChIKey of 3-(cyclopropylmethyl)-2-(2-ethyl-4-methoxyphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is MNKIKSJHNZITHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-6-17-12-18(28-5)9-10-19(17)22-24-26-15(4)11-20(14(2)3)21(26)23(27)25(22)13-16-7-8-16/h9-12,14,16H,6-8,13H2,1-5H3.
What are the key properties of 3-(cyclopropylmethyl)-2-(2-ethyl-4-methoxyphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
3-(cyclopropylmethyl)-2-(2-ethyl-4-methoxyphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 379.50 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-2-(2-ethyl-4-methoxyphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68528420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).