ethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-3-carboxylate

C20H21N3O3 — CID 135355324

IUPACethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccccc2)cc1-c1cc(C)c(=O)n(C)c1
InChIInChI=1S/C20H21N3O3/c1-4-26-20(25)18-17(16-10-14(2)19(24)22(3)12-16)13-23(21-18)11-15-8-6-5-7-9-15/h5-10,12-13H,4,11H2,1-3H3
InChIKeyHQIMQKNIBCDPNV-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.78
Rot. Bonds5

About ethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-3-carboxylate

ethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-3-carboxylate (PubChem CID 135355324) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is ethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-3-carboxylate
PubChem CID135355324
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Nameethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccccc2)cc1-c1cc(C)c(=O)n(C)c1
InChIInChI=1S/C20H21N3O3/c1-4-26-20(25)18-17(16-10-14(2)19(24)22(3)12-16)13-23(21-18)11-15-8-6-5-7-9-15/h5-10,12-13H,4,11H2,1-3H3
InChIKeyHQIMQKNIBCDPNV-UHFFFAOYSA-N
XLogP2.78
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-3-carboxylate (CID 135355324) is ethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(Cc2ccccc2)cc1-c1cc(C)c(=O)n(C)c1.
What is the InChIKey of ethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-3-carboxylate?
The InChIKey is HQIMQKNIBCDPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-4-26-20(25)18-17(16-10-14(2)19(24)22(3)12-16)13-23(21-18)11-15-8-6-5-7-9-15/h5-10,12-13H,4,11H2,1-3H3.
What are the key properties of ethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-3-carboxylate?
ethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-3-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazole-3-carboxylate is sourced from PubChem (CID 135355324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).