methyl 1-[2-(cyclopentylamino)-2-oxoethyl]pyrazole-4-carboxylate

C12H17N3O3 — CID 25247501

IUPACmethyl 1-[2-(cyclopentylamino)-2-oxoethyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(CC(=O)NC2CCCC2)c1
InChIInChI=1S/C12H17N3O3/c1-18-12(17)9-6-13-15(7-9)8-11(16)14-10-4-2-3-5-10/h6-7,10H,2-5,8H2,1H3,(H,14,16)
InChIKeyPBCWFFWNLCIHAE-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.73
Rot. Bonds4

About methyl 1-[2-(cyclopentylamino)-2-oxoethyl]pyrazole-4-carboxylate

methyl 1-[2-(cyclopentylamino)-2-oxoethyl]pyrazole-4-carboxylate (PubChem CID 25247501) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is methyl 1-[2-(cyclopentylamino)-2-oxoethyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(cyclopentylamino)-2-oxoethyl]pyrazole-4-carboxylate
PubChem CID25247501
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namemethyl 1-[2-(cyclopentylamino)-2-oxoethyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(CC(=O)NC2CCCC2)c1
InChIInChI=1S/C12H17N3O3/c1-18-12(17)9-6-13-15(7-9)8-11(16)14-10-4-2-3-5-10/h6-7,10H,2-5,8H2,1H3,(H,14,16)
InChIKeyPBCWFFWNLCIHAE-UHFFFAOYSA-N
XLogP0.73
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(cyclopentylamino)-2-oxoethyl]pyrazole-4-carboxylate?
The IUPAC name of methyl 1-[2-(cyclopentylamino)-2-oxoethyl]pyrazole-4-carboxylate (CID 25247501) is methyl 1-[2-(cyclopentylamino)-2-oxoethyl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(cyclopentylamino)-2-oxoethyl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-(cyclopentylamino)-2-oxoethyl]pyrazole-4-carboxylate is COC(=O)c1cnn(CC(=O)NC2CCCC2)c1.
What is the InChIKey of methyl 1-[2-(cyclopentylamino)-2-oxoethyl]pyrazole-4-carboxylate?
The InChIKey is PBCWFFWNLCIHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-18-12(17)9-6-13-15(7-9)8-11(16)14-10-4-2-3-5-10/h6-7,10H,2-5,8H2,1H3,(H,14,16).
What are the key properties of methyl 1-[2-(cyclopentylamino)-2-oxoethyl]pyrazole-4-carboxylate?
methyl 1-[2-(cyclopentylamino)-2-oxoethyl]pyrazole-4-carboxylate has a molecular weight of 251.29 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(cyclopentylamino)-2-oxoethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 25247501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).