methyl (E)-3-[4-[[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate

C19H23N3O2 — CID 58183044

IUPACmethyl (E)-3-[4-[[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CN2CCC[C@@H]2Cn2cccn2)cc1
InChIInChI=1S/C19H23N3O2/c1-24-19(23)10-9-16-5-7-17(8-6-16)14-21-12-2-4-18(21)15-22-13-3-11-20-22/h3,5-11,13,18H,2,4,12,14-15H2,1H3/b10-9+/t18-/m1/s1
InChIKeyQIHRFNVPDLNRMW-QZEKMECESA-N
MW325.41 g/mol
LogP2.73
Rot. Bonds6

About methyl (E)-3-[4-[[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate

methyl (E)-3-[4-[[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate (PubChem CID 58183044) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl (E)-3-[4-[[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate
PubChem CID58183044
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Namemethyl (E)-3-[4-[[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CN2CCC[C@@H]2Cn2cccn2)cc1
InChIInChI=1S/C19H23N3O2/c1-24-19(23)10-9-16-5-7-17(8-6-16)14-21-12-2-4-18(21)15-22-13-3-11-20-22/h3,5-11,13,18H,2,4,12,14-15H2,1H3/b10-9+/t18-/m1/s1
InChIKeyQIHRFNVPDLNRMW-QZEKMECESA-N
XLogP2.73
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate (CID 58183044) is methyl (E)-3-[4-[[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(CN2CCC[C@@H]2Cn2cccn2)cc1.
What is the InChIKey of methyl (E)-3-[4-[[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate?
The InChIKey is QIHRFNVPDLNRMW-QZEKMECESA-N. The full InChI is InChI=1S/C19H23N3O2/c1-24-19(23)10-9-16-5-7-17(8-6-16)14-21-12-2-4-18(21)15-22-13-3-11-20-22/h3,5-11,13,18H,2,4,12,14-15H2,1H3/b10-9+/t18-/m1/s1.
What are the key properties of methyl (E)-3-[4-[[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate has a molecular weight of 325.41 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 58183044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).