[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone

C21H28N4O — CID 119651227

IUPAC[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESCNCC1CCCN1C(=O)c1nn(-c2ccc(C)cc2)c2c1CCCC2
InChIInChI=1S/C21H28N4O/c1-15-9-11-16(12-10-15)25-19-8-4-3-7-18(19)20(23-25)21(26)24-13-5-6-17(24)14-22-2/h9-12,17,22H,3-8,13-14H2,1-2H3
InChIKeyWRARXNROZNYKMF-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.88
Rot. Bonds4

About [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone

[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone (PubChem CID 119651227) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone.

Molecular Properties

Compound Name[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone
PubChem CID119651227
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESCNCC1CCCN1C(=O)c1nn(-c2ccc(C)cc2)c2c1CCCC2
InChIInChI=1S/C21H28N4O/c1-15-9-11-16(12-10-15)25-19-8-4-3-7-18(19)20(23-25)21(26)24-13-5-6-17(24)14-22-2/h9-12,17,22H,3-8,13-14H2,1-2H3
InChIKeyWRARXNROZNYKMF-UHFFFAOYSA-N
XLogP2.88
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The IUPAC name of [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone (CID 119651227) is [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone.
What is the SMILES notation for [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The canonical SMILES for [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone is CNCC1CCCN1C(=O)c1nn(-c2ccc(C)cc2)c2c1CCCC2.
What is the InChIKey of [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The InChIKey is WRARXNROZNYKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-15-9-11-16(12-10-15)25-19-8-4-3-7-18(19)20(23-25)21(26)24-13-5-6-17(24)14-22-2/h9-12,17,22H,3-8,13-14H2,1-2H3.
What are the key properties of [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone?
[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone has a molecular weight of 352.48 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone is sourced from PubChem (CID 119651227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).