1-[[(1S)-4-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]cyclohex-3-en-1-yl]methyl]pyrrolidin-2-one

C20H22FN3O — CID 176914470

IUPAC1-[[(1S)-4-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]cyclohex-3-en-1-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1C[C@@H]1CC=C(c2ccc(-c3cn[nH]c3)cc2F)CC1
InChIInChI=1S/C20H22FN3O/c21-19-10-16(17-11-22-23-12-17)7-8-18(19)15-5-3-14(4-6-15)13-24-9-1-2-20(24)25/h5,7-8,10-12,14H,1-4,6,9,13H2,(H,22,23)/t14-/m1/s1
InChIKeyAUTMPBDTVXWEJM-CQSZACIVSA-N
MW339.41 g/mol
LogP4.02
Rot. Bonds4

About 1-[[(1S)-4-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]cyclohex-3-en-1-yl]methyl]pyrrolidin-2-one

1-[[(1S)-4-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]cyclohex-3-en-1-yl]methyl]pyrrolidin-2-one (PubChem CID 176914470) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is 1-[[(1S)-4-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]cyclohex-3-en-1-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[(1S)-4-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]cyclohex-3-en-1-yl]methyl]pyrrolidin-2-one
PubChem CID176914470
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC Name1-[[(1S)-4-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]cyclohex-3-en-1-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1C[C@@H]1CC=C(c2ccc(-c3cn[nH]c3)cc2F)CC1
InChIInChI=1S/C20H22FN3O/c21-19-10-16(17-11-22-23-12-17)7-8-18(19)15-5-3-14(4-6-15)13-24-9-1-2-20(24)25/h5,7-8,10-12,14H,1-4,6,9,13H2,(H,22,23)/t14-/m1/s1
InChIKeyAUTMPBDTVXWEJM-CQSZACIVSA-N
XLogP4.02
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-4-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]cyclohex-3-en-1-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[(1S)-4-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]cyclohex-3-en-1-yl]methyl]pyrrolidin-2-one (CID 176914470) is 1-[[(1S)-4-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]cyclohex-3-en-1-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[(1S)-4-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]cyclohex-3-en-1-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[(1S)-4-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]cyclohex-3-en-1-yl]methyl]pyrrolidin-2-one is O=C1CCCN1C[C@@H]1CC=C(c2ccc(-c3cn[nH]c3)cc2F)CC1.
What is the InChIKey of 1-[[(1S)-4-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]cyclohex-3-en-1-yl]methyl]pyrrolidin-2-one?
The InChIKey is AUTMPBDTVXWEJM-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22FN3O/c21-19-10-16(17-11-22-23-12-17)7-8-18(19)15-5-3-14(4-6-15)13-24-9-1-2-20(24)25/h5,7-8,10-12,14H,1-4,6,9,13H2,(H,22,23)/t14-/m1/s1.
What are the key properties of 1-[[(1S)-4-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]cyclohex-3-en-1-yl]methyl]pyrrolidin-2-one?
1-[[(1S)-4-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]cyclohex-3-en-1-yl]methyl]pyrrolidin-2-one has a molecular weight of 339.41 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-4-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]cyclohex-3-en-1-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 176914470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).