(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one

C22H17FN4O — CID 60591843

IUPAC(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2cnn(-c3ccccc3)c2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C22H17FN4O/c1-16-21(14-25-27(16)20-10-8-18(23)9-11-20)22(28)12-7-17-13-24-26(15-17)19-5-3-2-4-6-19/h2-15H,1H3/b12-7+
InChIKeyDYVNSKYTRJQOMH-KPKJPENVSA-N
MW372.40 g/mol
LogP4.40
Rot. Bonds5

About (E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one

(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 60591843) has the molecular formula C22H17FN4O and a molecular weight of 372.40 g/mol. Its IUPAC name is (E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
PubChem CID60591843
Molecular FormulaC22H17FN4O
Molecular Weight372.40 g/mol
Exact Mass372.14
IUPAC Name(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2cnn(-c3ccccc3)c2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C22H17FN4O/c1-16-21(14-25-27(16)20-10-8-18(23)9-11-20)22(28)12-7-17-13-24-26(15-17)19-5-3-2-4-6-19/h2-15H,1H3/b12-7+
InChIKeyDYVNSKYTRJQOMH-KPKJPENVSA-N
XLogP4.40
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 54.40
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

(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48836972
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 48837001
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 60591909
(E)-3-(2,5-difluorophenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 60592039
(E)-3-(4-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 31247775
3-(3-ethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 76871107
4-fluoro-N'-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]benzohydrazide
CID 8870842
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 60591906
(E)-3-(2-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 31247802
(E)-1-(1H-indol-3-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 78874032
3-(2-bromo-4,5-dimethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 76871089
(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 170877893

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one (CID 60591843) is (E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one is Cc1c(C(=O)/C=C/c2cnn(-c3ccccc3)c2)cnn1-c1ccc(F)cc1.
What is the InChIKey of (E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is DYVNSKYTRJQOMH-KPKJPENVSA-N. The full InChI is InChI=1S/C22H17FN4O/c1-16-21(14-25-27(16)20-10-8-18(23)9-11-20)22(28)12-7-17-13-24-26(15-17)19-5-3-2-4-6-19/h2-15H,1H3/b12-7+.
What are the key properties of (E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 372.40 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 60591843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).