3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one

C19H18ClFN4O — CID 76878069

IUPAC3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C=CC(=O)c1cnn(C(C)C)c1
InChIInChI=1S/C19H18ClFN4O/c1-12(2)24-11-14(10-22-24)18(26)9-8-17-13(3)23-25(19(17)20)16-6-4-15(21)5-7-16/h4-12H,1-3H3
InChIKeyQOJGNCFWOSZZNX-UHFFFAOYSA-N
MW372.83 g/mol
LogP4.65
Rot. Bonds5

About 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one

3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 76878069) has the molecular formula C19H18ClFN4O and a molecular weight of 372.83 g/mol. Its IUPAC name is 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
PubChem CID76878069
Molecular FormulaC19H18ClFN4O
Molecular Weight372.83 g/mol
Exact Mass372.12
IUPAC Name3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C=CC(=O)c1cnn(C(C)C)c1
InChIInChI=1S/C19H18ClFN4O/c1-12(2)24-11-14(10-22-24)18(26)9-8-17-13(3)23-25(19(17)20)16-6-4-15(21)5-7-16/h4-12H,1-3H3
InChIKeyQOJGNCFWOSZZNX-UHFFFAOYSA-N
XLogP4.65
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 54.65
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

propan-2-yl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 43018413
2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetic acid
CID 9447713
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 7946950
2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetonitrile
CID 9447465
[(2R)-3-oxobutan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 7755668
methyl 2-[4-[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetate
CID 76877744
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one
CID 6048412
3-(2,4-difluorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76877974
[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
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 2492214
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one
CID 56575870
3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
CID 78846164

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one (CID 76878069) is 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one is Cc1nn(-c2ccc(F)cc2)c(Cl)c1C=CC(=O)c1cnn(C(C)C)c1.
What is the InChIKey of 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is QOJGNCFWOSZZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O/c1-12(2)24-11-14(10-22-24)18(26)9-8-17-13(3)23-25(19(17)20)16-6-4-15(21)5-7-16/h4-12H,1-3H3.
What are the key properties of 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 372.83 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 76878069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).