ethyl 1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylate

C27H31FN2O4 — CID 58102895

IUPACethyl 1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OCC)nn1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C27H31FN2O4/c1-6-10-20-16-24(26(32)33-7-2)29-30(20)17-19-14-13-18(15-23(19)28)21-11-8-9-12-22(21)25(31)34-27(3,4)5/h8-9,11-16H,6-7,10,17H2,1-5H3
InChIKeyNSYYHNDUKFEOBF-UHFFFAOYSA-N
MW466.55 g/mol
LogP5.82
Rot. Bonds8

About ethyl 1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylate

ethyl 1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylate (PubChem CID 58102895) has the molecular formula C27H31FN2O4 and a molecular weight of 466.55 g/mol. Its IUPAC name is ethyl 1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylate
PubChem CID58102895
Molecular FormulaC27H31FN2O4
Molecular Weight466.55 g/mol
Exact Mass466.23
IUPAC Nameethyl 1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OCC)nn1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C27H31FN2O4/c1-6-10-20-16-24(26(32)33-7-2)29-30(20)17-19-14-13-18(15-23(19)28)21-11-8-9-12-22(21)25(31)34-27(3,4)5/h8-9,11-16H,6-7,10,17H2,1-5H3
InChIKeyNSYYHNDUKFEOBF-UHFFFAOYSA-N
XLogP5.82
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylate (CID 58102895) is ethyl 1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylate is CCCc1cc(C(=O)OCC)nn1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of ethyl 1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylate?
The InChIKey is NSYYHNDUKFEOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O4/c1-6-10-20-16-24(26(32)33-7-2)29-30(20)17-19-14-13-18(15-23(19)28)21-11-8-9-12-22(21)25(31)34-27(3,4)5/h8-9,11-16H,6-7,10,17H2,1-5H3.
What are the key properties of ethyl 1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylate?
ethyl 1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylate has a molecular weight of 466.55 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylate is sourced from PubChem (CID 58102895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).