methyl 3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoate

C14H21N5O2 — CID 115534614

IUPACmethyl 3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(c2c(C#N)c(C)nn2C)CC1
InChIInChI=1S/C14H21N5O2/c1-11-12(10-15)14(17(2)16-11)19-8-6-18(7-9-19)5-4-13(20)21-3/h4-9H2,1-3H3
InChIKeyXMRIVJOVVDPNMB-UHFFFAOYSA-N
MW291.36 g/mol
LogP0.29
Rot. Bonds4

About methyl 3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoate

methyl 3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoate (PubChem CID 115534614) has the molecular formula C14H21N5O2 and a molecular weight of 291.36 g/mol. Its IUPAC name is methyl 3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoate
PubChem CID115534614
Molecular FormulaC14H21N5O2
Molecular Weight291.36 g/mol
Exact Mass291.17
IUPAC Namemethyl 3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(c2c(C#N)c(C)nn2C)CC1
InChIInChI=1S/C14H21N5O2/c1-11-12(10-15)14(17(2)16-11)19-8-6-18(7-9-19)5-4-13(20)21-3/h4-9H2,1-3H3
InChIKeyXMRIVJOVVDPNMB-UHFFFAOYSA-N
XLogP0.29
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoate (CID 115534614) is methyl 3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoate is COC(=O)CCN1CCN(c2c(C#N)c(C)nn2C)CC1.
What is the InChIKey of methyl 3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoate?
The InChIKey is XMRIVJOVVDPNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-11-12(10-15)14(17(2)16-11)19-8-6-18(7-9-19)5-4-13(20)21-3/h4-9H2,1-3H3.
What are the key properties of methyl 3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoate?
methyl 3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoate has a molecular weight of 291.36 g/mol, XLogP of 0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoate is sourced from PubChem (CID 115534614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).