[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone

C24H35N5O — CID 110075360

IUPAC[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3C)n(C)n1
InChIInChI=1S/C24H35N5O/c1-17(2)13-19-14-23(28(4)26-19)24(30)29-15-18-7-5-6-8-22(18)25-12-11-20-9-10-21(16-29)27(20)3/h5-8,14,17,20-21,25H,9-13,15-16H2,1-4H3/t20-,21+/m0/s1
InChIKeyJWRPKZLKMJLVPF-LEWJYISDSA-N
MW409.58 g/mol
LogP3.54
Rot. Bonds3

About [1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone

[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone (PubChem CID 110075360) has the molecular formula C24H35N5O and a molecular weight of 409.58 g/mol. Its IUPAC name is [1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone.

Molecular Properties

Compound Name[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
PubChem CID110075360
Molecular FormulaC24H35N5O
Molecular Weight409.58 g/mol
Exact Mass409.28
IUPAC Name[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3C)n(C)n1
InChIInChI=1S/C24H35N5O/c1-17(2)13-19-14-23(28(4)26-19)24(30)29-15-18-7-5-6-8-22(18)25-12-11-20-9-10-21(16-29)27(20)3/h5-8,14,17,20-21,25H,9-13,15-16H2,1-4H3/t20-,21+/m0/s1
InChIKeyJWRPKZLKMJLVPF-LEWJYISDSA-N
XLogP3.54
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone?
The IUPAC name of [1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone (CID 110075360) is [1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone.
What is the SMILES notation for [1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone?
The canonical SMILES for [1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone is CC(C)Cc1cc(C(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3C)n(C)n1.
What is the InChIKey of [1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone?
The InChIKey is JWRPKZLKMJLVPF-LEWJYISDSA-N. The full InChI is InChI=1S/C24H35N5O/c1-17(2)13-19-14-23(28(4)26-19)24(30)29-15-18-7-5-6-8-22(18)25-12-11-20-9-10-21(16-29)27(20)3/h5-8,14,17,20-21,25H,9-13,15-16H2,1-4H3/t20-,21+/m0/s1.
What are the key properties of [1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone?
[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone has a molecular weight of 409.58 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone is sourced from PubChem (CID 110075360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).