(5-fluoro-3-pyridinyl)methyl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate

C19H14ClF2N3O2 — CID 166201250

IUPAC(5-fluoro-3-pyridinyl)methyl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCc1cncc(F)c1
InChIInChI=1S/C19H14ClF2N3O2/c1-12-17(19(20)25(24-12)16-4-2-14(21)3-5-16)6-7-18(26)27-11-13-8-15(22)10-23-9-13/h2-10H,11H2,1H3/b7-6+
InChIKeyDCJBAKKSHYYMSR-VOTSOKGWSA-N
MW389.79 g/mol
LogP4.26
Rot. Bonds5

About (5-fluoro-3-pyridinyl)methyl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate

(5-fluoro-3-pyridinyl)methyl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 166201250) has the molecular formula C19H14ClF2N3O2 and a molecular weight of 389.79 g/mol. Its IUPAC name is (5-fluoro-3-pyridinyl)methyl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name(5-fluoro-3-pyridinyl)methyl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID166201250
Molecular FormulaC19H14ClF2N3O2
Molecular Weight389.79 g/mol
Exact Mass389.07
IUPAC Name(5-fluoro-3-pyridinyl)methyl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCc1cncc(F)c1
InChIInChI=1S/C19H14ClF2N3O2/c1-12-17(19(20)25(24-12)16-4-2-14(21)3-5-16)6-7-18(26)27-11-13-8-15(22)10-23-9-13/h2-10H,11H2,1H3/b7-6+
InChIKeyDCJBAKKSHYYMSR-VOTSOKGWSA-N
XLogP4.26
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.79
LogP ≤ 54.26
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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Related Compounds

(6-chloro-3-pyridinyl)methyl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 31047582
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CID 43018413
[2-(tert-butylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 2492139
[(2R)-3-oxobutan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 7755668
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 7755636
(4-fluorophenyl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
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CID 2492214
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 46805138
[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 55366119
[2-(3-cyanoanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 4856875
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8954724
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 8952965

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-3-pyridinyl)methyl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of (5-fluoro-3-pyridinyl)methyl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate (CID 166201250) is (5-fluoro-3-pyridinyl)methyl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for (5-fluoro-3-pyridinyl)methyl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for (5-fluoro-3-pyridinyl)methyl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate is Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCc1cncc(F)c1.
What is the InChIKey of (5-fluoro-3-pyridinyl)methyl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is DCJBAKKSHYYMSR-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H14ClF2N3O2/c1-12-17(19(20)25(24-12)16-4-2-14(21)3-5-16)6-7-18(26)27-11-13-8-15(22)10-23-9-13/h2-10H,11H2,1H3/b7-6+.
What are the key properties of (5-fluoro-3-pyridinyl)methyl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
(5-fluoro-3-pyridinyl)methyl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 389.79 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-3-pyridinyl)methyl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 166201250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).