methyl (4S,5S)-5-(furan-2-carbonyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate

C17H16N2O5 — CID 1095802

IUPACmethyl (4S,5S)-5-(furan-2-carbonyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN[C@H](C(=O)c2ccco2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C17H16N2O5/c1-22-11-7-5-10(6-8-11)13-14(16(20)12-4-3-9-24-12)18-19-15(13)17(21)23-2/h3-9,13-14,18H,1-2H3/t13-,14-/m0/s1
InChIKeyVBNHHVUAGWKNJC-KBPBESRZSA-N
MW328.32 g/mol
LogP1.76
Rot. Bonds5

About methyl (4S,5S)-5-(furan-2-carbonyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate

methyl (4S,5S)-5-(furan-2-carbonyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate (PubChem CID 1095802) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is methyl (4S,5S)-5-(furan-2-carbonyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-5-(furan-2-carbonyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
PubChem CID1095802
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Namemethyl (4S,5S)-5-(furan-2-carbonyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN[C@H](C(=O)c2ccco2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C17H16N2O5/c1-22-11-7-5-10(6-8-11)13-14(16(20)12-4-3-9-24-12)18-19-15(13)17(21)23-2/h3-9,13-14,18H,1-2H3/t13-,14-/m0/s1
InChIKeyVBNHHVUAGWKNJC-KBPBESRZSA-N
XLogP1.76
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-5-(furan-2-carbonyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The IUPAC name of methyl (4S,5S)-5-(furan-2-carbonyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate (CID 1095802) is methyl (4S,5S)-5-(furan-2-carbonyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl (4S,5S)-5-(furan-2-carbonyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The canonical SMILES for methyl (4S,5S)-5-(furan-2-carbonyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate is COC(=O)C1=NN[C@H](C(=O)c2ccco2)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (4S,5S)-5-(furan-2-carbonyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The InChIKey is VBNHHVUAGWKNJC-KBPBESRZSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-22-11-7-5-10(6-8-11)13-14(16(20)12-4-3-9-24-12)18-19-15(13)17(21)23-2/h3-9,13-14,18H,1-2H3/t13-,14-/m0/s1.
What are the key properties of methyl (4S,5S)-5-(furan-2-carbonyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
methyl (4S,5S)-5-(furan-2-carbonyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate has a molecular weight of 328.32 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-5-(furan-2-carbonyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 1095802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).