ethyl 1,5-diphenyl-3-[(E)-prop-1-enyl]pyrazole-4-carboxylate

C21H20N2O2 — CID 12525631

IUPACethyl 1,5-diphenyl-3-[(E)-prop-1-enyl]pyrazole-4-carboxylate
SMILESC/C=C/c1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C21H20N2O2/c1-3-11-18-19(21(24)25-4-2)20(16-12-7-5-8-13-16)23(22-18)17-14-9-6-10-15-17/h3,5-15H,4H2,1-2H3/b11-3+
InChIKeyVFNDXQYXUDQHEN-QDEBKDIKSA-N
MW332.40 g/mol
LogP4.75
Rot. Bonds5

About ethyl 1,5-diphenyl-3-[(E)-prop-1-enyl]pyrazole-4-carboxylate

ethyl 1,5-diphenyl-3-[(E)-prop-1-enyl]pyrazole-4-carboxylate (PubChem CID 12525631) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl 1,5-diphenyl-3-[(E)-prop-1-enyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1,5-diphenyl-3-[(E)-prop-1-enyl]pyrazole-4-carboxylate
PubChem CID12525631
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Nameethyl 1,5-diphenyl-3-[(E)-prop-1-enyl]pyrazole-4-carboxylate
SMILESC/C=C/c1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C21H20N2O2/c1-3-11-18-19(21(24)25-4-2)20(16-12-7-5-8-13-16)23(22-18)17-14-9-6-10-15-17/h3,5-15H,4H2,1-2H3/b11-3+
InChIKeyVFNDXQYXUDQHEN-QDEBKDIKSA-N
XLogP4.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,5-diphenyl-3-[(E)-prop-1-enyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1,5-diphenyl-3-[(E)-prop-1-enyl]pyrazole-4-carboxylate (CID 12525631) is ethyl 1,5-diphenyl-3-[(E)-prop-1-enyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1,5-diphenyl-3-[(E)-prop-1-enyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1,5-diphenyl-3-[(E)-prop-1-enyl]pyrazole-4-carboxylate is C/C=C/c1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)OCC.
What is the InChIKey of ethyl 1,5-diphenyl-3-[(E)-prop-1-enyl]pyrazole-4-carboxylate?
The InChIKey is VFNDXQYXUDQHEN-QDEBKDIKSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-3-11-18-19(21(24)25-4-2)20(16-12-7-5-8-13-16)23(22-18)17-14-9-6-10-15-17/h3,5-15H,4H2,1-2H3/b11-3+.
What are the key properties of ethyl 1,5-diphenyl-3-[(E)-prop-1-enyl]pyrazole-4-carboxylate?
ethyl 1,5-diphenyl-3-[(E)-prop-1-enyl]pyrazole-4-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,5-diphenyl-3-[(E)-prop-1-enyl]pyrazole-4-carboxylate is sourced from PubChem (CID 12525631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).