3-(4-phenoxyphenyl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide

C24H24N4O3 — CID 73053207

IUPAC3-(4-phenoxyphenyl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@H]1Cn1cc(C(N)=O)c(-c2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C24H24N4O3/c1-2-22(29)28-14-6-7-18(28)15-27-16-21(24(25)30)23(26-27)17-10-12-20(13-11-17)31-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,25,30)/t18-/m0/s1
InChIKeyZOXKMKGGTGUEOP-SFHVURJKSA-N
MW416.48 g/mol
LogP3.62
Rot. Bonds7

About 3-(4-phenoxyphenyl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide

3-(4-phenoxyphenyl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide (PubChem CID 73053207) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-(4-phenoxyphenyl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-phenoxyphenyl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide
PubChem CID73053207
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name3-(4-phenoxyphenyl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@H]1Cn1cc(C(N)=O)c(-c2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C24H24N4O3/c1-2-22(29)28-14-6-7-18(28)15-27-16-21(24(25)30)23(26-27)17-10-12-20(13-11-17)31-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,25,30)/t18-/m0/s1
InChIKeyZOXKMKGGTGUEOP-SFHVURJKSA-N
XLogP3.62
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
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 3-(4-phenoxyphenyl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-phenoxyphenyl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide (CID 73053207) is 3-(4-phenoxyphenyl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-phenoxyphenyl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-phenoxyphenyl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide is C=CC(=O)N1CCC[C@H]1Cn1cc(C(N)=O)c(-c2ccc(Oc3ccccc3)cc2)n1.
What is the InChIKey of 3-(4-phenoxyphenyl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide?
The InChIKey is ZOXKMKGGTGUEOP-SFHVURJKSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-2-22(29)28-14-6-7-18(28)15-27-16-21(24(25)30)23(26-27)17-10-12-20(13-11-17)31-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,25,30)/t18-/m0/s1.
What are the key properties of 3-(4-phenoxyphenyl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide?
3-(4-phenoxyphenyl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxyphenyl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 73053207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).