propan-2-yl 2-[4-[[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate

C23H36N6O2 — CID 75396807

IUPACpropan-2-yl 2-[4-[[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate
SMILESCc1nn(CC(=O)OC(C)C)c(C)c1CN1CCN(c2ccc(CN(C)C)cn2)CC1
InChIInChI=1S/C23H36N6O2/c1-17(2)31-23(30)16-29-19(4)21(18(3)25-29)15-27-9-11-28(12-10-27)22-8-7-20(13-24-22)14-26(5)6/h7-8,13,17H,9-12,14-16H2,1-6H3
InChIKeyAPQJOPVSEAADGJ-UHFFFAOYSA-N
MW428.58 g/mol
LogP2.23
Rot. Bonds8

About propan-2-yl 2-[4-[[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate

propan-2-yl 2-[4-[[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate (PubChem CID 75396807) has the molecular formula C23H36N6O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate
PubChem CID75396807
Molecular FormulaC23H36N6O2
Molecular Weight428.58 g/mol
Exact Mass428.29
IUPAC Namepropan-2-yl 2-[4-[[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate
SMILESCc1nn(CC(=O)OC(C)C)c(C)c1CN1CCN(c2ccc(CN(C)C)cn2)CC1
InChIInChI=1S/C23H36N6O2/c1-17(2)31-23(30)16-29-19(4)21(18(3)25-29)15-27-9-11-28(12-10-27)22-8-7-20(13-24-22)14-26(5)6/h7-8,13,17H,9-12,14-16H2,1-6H3
InChIKeyAPQJOPVSEAADGJ-UHFFFAOYSA-N
XLogP2.23
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate?
The IUPAC name of propan-2-yl 2-[4-[[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate (CID 75396807) is propan-2-yl 2-[4-[[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[4-[[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate?
The canonical SMILES for propan-2-yl 2-[4-[[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate is Cc1nn(CC(=O)OC(C)C)c(C)c1CN1CCN(c2ccc(CN(C)C)cn2)CC1.
What is the InChIKey of propan-2-yl 2-[4-[[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate?
The InChIKey is APQJOPVSEAADGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O2/c1-17(2)31-23(30)16-29-19(4)21(18(3)25-29)15-27-9-11-28(12-10-27)22-8-7-20(13-24-22)14-26(5)6/h7-8,13,17H,9-12,14-16H2,1-6H3.
What are the key properties of propan-2-yl 2-[4-[[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate?
propan-2-yl 2-[4-[[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate has a molecular weight of 428.58 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate is sourced from PubChem (CID 75396807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).