methyl 5-amino-1-ethyl-3-(piperidin-4-ylamino)pyrazole-4-carboxylate

C12H21N5O2 — CID 102808675

IUPACmethyl 5-amino-1-ethyl-3-(piperidin-4-ylamino)pyrazole-4-carboxylate
SMILESCCn1nc(NC2CCNCC2)c(C(=O)OC)c1N
InChIInChI=1S/C12H21N5O2/c1-3-17-10(13)9(12(18)19-2)11(16-17)15-8-4-6-14-7-5-8/h8,14H,3-7,13H2,1-2H3,(H,15,16)
InChIKeyXHTNJHOOHGNQIU-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.44
Rot. Bonds4

About methyl 5-amino-1-ethyl-3-(piperidin-4-ylamino)pyrazole-4-carboxylate

methyl 5-amino-1-ethyl-3-(piperidin-4-ylamino)pyrazole-4-carboxylate (PubChem CID 102808675) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl 5-amino-1-ethyl-3-(piperidin-4-ylamino)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-ethyl-3-(piperidin-4-ylamino)pyrazole-4-carboxylate
PubChem CID102808675
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Namemethyl 5-amino-1-ethyl-3-(piperidin-4-ylamino)pyrazole-4-carboxylate
SMILESCCn1nc(NC2CCNCC2)c(C(=O)OC)c1N
InChIInChI=1S/C12H21N5O2/c1-3-17-10(13)9(12(18)19-2)11(16-17)15-8-4-6-14-7-5-8/h8,14H,3-7,13H2,1-2H3,(H,15,16)
InChIKeyXHTNJHOOHGNQIU-UHFFFAOYSA-N
XLogP0.44
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-ethyl-3-(piperidin-4-ylamino)pyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-ethyl-3-(piperidin-4-ylamino)pyrazole-4-carboxylate (CID 102808675) is methyl 5-amino-1-ethyl-3-(piperidin-4-ylamino)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-ethyl-3-(piperidin-4-ylamino)pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-ethyl-3-(piperidin-4-ylamino)pyrazole-4-carboxylate is CCn1nc(NC2CCNCC2)c(C(=O)OC)c1N.
What is the InChIKey of methyl 5-amino-1-ethyl-3-(piperidin-4-ylamino)pyrazole-4-carboxylate?
The InChIKey is XHTNJHOOHGNQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-3-17-10(13)9(12(18)19-2)11(16-17)15-8-4-6-14-7-5-8/h8,14H,3-7,13H2,1-2H3,(H,15,16).
What are the key properties of methyl 5-amino-1-ethyl-3-(piperidin-4-ylamino)pyrazole-4-carboxylate?
methyl 5-amino-1-ethyl-3-(piperidin-4-ylamino)pyrazole-4-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-ethyl-3-(piperidin-4-ylamino)pyrazole-4-carboxylate is sourced from PubChem (CID 102808675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).