(E)-3-[5-fluoro-4-(1-propylpyrazol-4-yl)-3-pyridinyl]-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide

C23H21FN6O — CID 146205991

IUPAC(E)-3-[5-fluoro-4-(1-propylpyrazol-4-yl)-3-pyridinyl]-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide
SMILESCCCn1cc(-c2c(F)cncc2/C=C/C(=O)Nc2ccc(-c3ccn[nH]3)cc2)cn1
InChIInChI=1S/C23H21FN6O/c1-2-11-30-15-18(13-27-30)23-17(12-25-14-20(23)24)5-8-22(31)28-19-6-3-16(4-7-19)21-9-10-26-29-21/h3-10,12-15H,2,11H2,1H3,(H,26,29)(H,28,31)/b8-5+
InChIKeyJLRUCKMDQRBWJN-VMPITWQZSA-N
MW416.46 g/mol
LogP4.54
Rot. Bonds7

About (E)-3-[5-fluoro-4-(1-propylpyrazol-4-yl)-3-pyridinyl]-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide

(E)-3-[5-fluoro-4-(1-propylpyrazol-4-yl)-3-pyridinyl]-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide (PubChem CID 146205991) has the molecular formula C23H21FN6O and a molecular weight of 416.46 g/mol. Its IUPAC name is (E)-3-[5-fluoro-4-(1-propylpyrazol-4-yl)-3-pyridinyl]-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-fluoro-4-(1-propylpyrazol-4-yl)-3-pyridinyl]-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide
PubChem CID146205991
Molecular FormulaC23H21FN6O
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC Name(E)-3-[5-fluoro-4-(1-propylpyrazol-4-yl)-3-pyridinyl]-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide
SMILESCCCn1cc(-c2c(F)cncc2/C=C/C(=O)Nc2ccc(-c3ccn[nH]3)cc2)cn1
InChIInChI=1S/C23H21FN6O/c1-2-11-30-15-18(13-27-30)23-17(12-25-14-20(23)24)5-8-22(31)28-19-6-3-16(4-7-19)21-9-10-26-29-21/h3-10,12-15H,2,11H2,1H3,(H,26,29)(H,28,31)/b8-5+
InChIKeyJLRUCKMDQRBWJN-VMPITWQZSA-N
XLogP4.54
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568763
(Z)-3-(4-acetamidophenyl)-N-(1-propylpyrazol-4-yl)prop-2-enamide
CID 97359500
(E)-N-[4-(hydroxymethyl)phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568458
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide
CID 55583761
2-[4-[4-(1H-pyrazol-5-yl)phenyl]pyrazol-1-yl]ethanol
CID 72924283
(E)-N-(4-fluoro-3-methoxyphenyl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568611
[4-[[(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylcarbamic acid
CID 69207759
(E)-3-[4-(1-cyclopropylpyrazol-3-yl)-5-fluoro-3-pyridinyl]-N-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enamide
CID 126568436
(E)-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568450
(E)-3-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]-N-[4-[2-(1,3,4-oxadiazol-2-yl)ethyl]phenyl]prop-2-enamide
CID 126568460
(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
CID 126568593
3-oxo-N-[4-(1H-pyrazol-5-yl)phenyl]butanamide
CID 61248448

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-fluoro-4-(1-propylpyrazol-4-yl)-3-pyridinyl]-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-fluoro-4-(1-propylpyrazol-4-yl)-3-pyridinyl]-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide (CID 146205991) is (E)-3-[5-fluoro-4-(1-propylpyrazol-4-yl)-3-pyridinyl]-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-fluoro-4-(1-propylpyrazol-4-yl)-3-pyridinyl]-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-fluoro-4-(1-propylpyrazol-4-yl)-3-pyridinyl]-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide is CCCn1cc(-c2c(F)cncc2/C=C/C(=O)Nc2ccc(-c3ccn[nH]3)cc2)cn1.
What is the InChIKey of (E)-3-[5-fluoro-4-(1-propylpyrazol-4-yl)-3-pyridinyl]-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide?
The InChIKey is JLRUCKMDQRBWJN-VMPITWQZSA-N. The full InChI is InChI=1S/C23H21FN6O/c1-2-11-30-15-18(13-27-30)23-17(12-25-14-20(23)24)5-8-22(31)28-19-6-3-16(4-7-19)21-9-10-26-29-21/h3-10,12-15H,2,11H2,1H3,(H,26,29)(H,28,31)/b8-5+.
What are the key properties of (E)-3-[5-fluoro-4-(1-propylpyrazol-4-yl)-3-pyridinyl]-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide?
(E)-3-[5-fluoro-4-(1-propylpyrazol-4-yl)-3-pyridinyl]-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide has a molecular weight of 416.46 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-fluoro-4-(1-propylpyrazol-4-yl)-3-pyridinyl]-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 146205991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).