(E)-1-[4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methyl-2-pyridinyl]-3-[(1R,2S)-2-hydroxycyclopentyl]prop-2-en-1-one

C24H24FN3O2 — CID 129045077

IUPAC(E)-1-[4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methyl-2-pyridinyl]-3-[(1R,2S)-2-hydroxycyclopentyl]prop-2-en-1-one
SMILESCc1cnc(C(=O)/C=C/[C@H]2CCC[C@@H]2O)cc1Cc1ccc(-n2cccn2)cc1F
InChIInChI=1S/C24H24FN3O2/c1-16-15-26-22(24(30)9-7-17-4-2-5-23(17)29)13-19(16)12-18-6-8-20(14-21(18)25)28-11-3-10-27-28/h3,6-11,13-15,17,23,29H,2,4-5,12H2,1H3/b9-7+/t17-,23+/m1/s1
InChIKeyQMHMPAPVHRMNKR-DNCBKAQQSA-N
MW405.47 g/mol
LogP4.21
Rot. Bonds6

About (E)-1-[4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methyl-2-pyridinyl]-3-[(1R,2S)-2-hydroxycyclopentyl]prop-2-en-1-one

(E)-1-[4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methyl-2-pyridinyl]-3-[(1R,2S)-2-hydroxycyclopentyl]prop-2-en-1-one (PubChem CID 129045077) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is (E)-1-[4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methyl-2-pyridinyl]-3-[(1R,2S)-2-hydroxycyclopentyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methyl-2-pyridinyl]-3-[(1R,2S)-2-hydroxycyclopentyl]prop-2-en-1-one
PubChem CID129045077
Molecular FormulaC24H24FN3O2
Molecular Weight405.47 g/mol
Exact Mass405.19
IUPAC Name(E)-1-[4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methyl-2-pyridinyl]-3-[(1R,2S)-2-hydroxycyclopentyl]prop-2-en-1-one
SMILESCc1cnc(C(=O)/C=C/[C@H]2CCC[C@@H]2O)cc1Cc1ccc(-n2cccn2)cc1F
InChIInChI=1S/C24H24FN3O2/c1-16-15-26-22(24(30)9-7-17-4-2-5-23(17)29)13-19(16)12-18-6-8-20(14-21(18)25)28-11-3-10-27-28/h3,6-11,13-15,17,23,29H,2,4-5,12H2,1H3/b9-7+/t17-,23+/m1/s1
InChIKeyQMHMPAPVHRMNKR-DNCBKAQQSA-N
XLogP4.21
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.21
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 (E)-1-[4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methyl-2-pyridinyl]-3-[(1R,2S)-2-hydroxycyclopentyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methyl-2-pyridinyl]-3-[(1R,2S)-2-hydroxycyclopentyl]prop-2-en-1-one (CID 129045077) is (E)-1-[4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methyl-2-pyridinyl]-3-[(1R,2S)-2-hydroxycyclopentyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methyl-2-pyridinyl]-3-[(1R,2S)-2-hydroxycyclopentyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methyl-2-pyridinyl]-3-[(1R,2S)-2-hydroxycyclopentyl]prop-2-en-1-one is Cc1cnc(C(=O)/C=C/[C@H]2CCC[C@@H]2O)cc1Cc1ccc(-n2cccn2)cc1F.
What is the InChIKey of (E)-1-[4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methyl-2-pyridinyl]-3-[(1R,2S)-2-hydroxycyclopentyl]prop-2-en-1-one?
The InChIKey is QMHMPAPVHRMNKR-DNCBKAQQSA-N. The full InChI is InChI=1S/C24H24FN3O2/c1-16-15-26-22(24(30)9-7-17-4-2-5-23(17)29)13-19(16)12-18-6-8-20(14-21(18)25)28-11-3-10-27-28/h3,6-11,13-15,17,23,29H,2,4-5,12H2,1H3/b9-7+/t17-,23+/m1/s1.
What are the key properties of (E)-1-[4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methyl-2-pyridinyl]-3-[(1R,2S)-2-hydroxycyclopentyl]prop-2-en-1-one?
(E)-1-[4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methyl-2-pyridinyl]-3-[(1R,2S)-2-hydroxycyclopentyl]prop-2-en-1-one has a molecular weight of 405.47 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methyl-2-pyridinyl]-3-[(1R,2S)-2-hydroxycyclopentyl]prop-2-en-1-one is sourced from PubChem (CID 129045077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).