ethyl 4-methyl-3-[[2-[(2R)-oxolan-2-yl]acetyl]amino]-1H-pyrazole-5-carboxylate

C13H19N3O4 — CID 164632224

IUPACethyl 4-methyl-3-[[2-[(2R)-oxolan-2-yl]acetyl]amino]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(NC(=O)C[C@H]2CCCO2)c1C
InChIInChI=1S/C13H19N3O4/c1-3-19-13(18)11-8(2)12(16-15-11)14-10(17)7-9-5-4-6-20-9/h9H,3-7H2,1-2H3,(H2,14,15,16,17)/t9-/m1/s1
InChIKeyBPNBAFQXBFITRV-SECBINFHSA-N
MW281.31 g/mol
LogP1.40
Rot. Bonds5

About ethyl 4-methyl-3-[[2-[(2R)-oxolan-2-yl]acetyl]amino]-1H-pyrazole-5-carboxylate

ethyl 4-methyl-3-[[2-[(2R)-oxolan-2-yl]acetyl]amino]-1H-pyrazole-5-carboxylate (PubChem CID 164632224) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is ethyl 4-methyl-3-[[2-[(2R)-oxolan-2-yl]acetyl]amino]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-3-[[2-[(2R)-oxolan-2-yl]acetyl]amino]-1H-pyrazole-5-carboxylate
PubChem CID164632224
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Nameethyl 4-methyl-3-[[2-[(2R)-oxolan-2-yl]acetyl]amino]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(NC(=O)C[C@H]2CCCO2)c1C
InChIInChI=1S/C13H19N3O4/c1-3-19-13(18)11-8(2)12(16-15-11)14-10(17)7-9-5-4-6-20-9/h9H,3-7H2,1-2H3,(H2,14,15,16,17)/t9-/m1/s1
InChIKeyBPNBAFQXBFITRV-SECBINFHSA-N
XLogP1.40
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-[[2-[(2R)-oxolan-2-yl]acetyl]amino]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-3-[[2-[(2R)-oxolan-2-yl]acetyl]amino]-1H-pyrazole-5-carboxylate (CID 164632224) is ethyl 4-methyl-3-[[2-[(2R)-oxolan-2-yl]acetyl]amino]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-3-[[2-[(2R)-oxolan-2-yl]acetyl]amino]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-3-[[2-[(2R)-oxolan-2-yl]acetyl]amino]-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]nc(NC(=O)C[C@H]2CCCO2)c1C.
What is the InChIKey of ethyl 4-methyl-3-[[2-[(2R)-oxolan-2-yl]acetyl]amino]-1H-pyrazole-5-carboxylate?
The InChIKey is BPNBAFQXBFITRV-SECBINFHSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-3-19-13(18)11-8(2)12(16-15-11)14-10(17)7-9-5-4-6-20-9/h9H,3-7H2,1-2H3,(H2,14,15,16,17)/t9-/m1/s1.
What are the key properties of ethyl 4-methyl-3-[[2-[(2R)-oxolan-2-yl]acetyl]amino]-1H-pyrazole-5-carboxylate?
ethyl 4-methyl-3-[[2-[(2R)-oxolan-2-yl]acetyl]amino]-1H-pyrazole-5-carboxylate has a molecular weight of 281.31 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-[[2-[(2R)-oxolan-2-yl]acetyl]amino]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 164632224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).