(2R)-2-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-(3-methoxyphenyl)-3-oxopropanenitrile

C21H16FN3O3 — CID 98449848

IUPAC(2R)-2-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-(3-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1cccc(C(=O)[C@@H](C#N)C(=O)c2cnn(-c3ccc(F)cc3)c2C)c1
InChIInChI=1S/C21H16FN3O3/c1-13-19(12-24-25(13)16-8-6-15(22)7-9-16)21(27)18(11-23)20(26)14-4-3-5-17(10-14)28-2/h3-10,12,18H,1-2H3/t18-/m1/s1
InChIKeyITRYREJMAHDFPW-GOSISDBHSA-N
MW377.38 g/mol
LogP3.53
Rot. Bonds6

About (2R)-2-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-(3-methoxyphenyl)-3-oxopropanenitrile

(2R)-2-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-(3-methoxyphenyl)-3-oxopropanenitrile (PubChem CID 98449848) has the molecular formula C21H16FN3O3 and a molecular weight of 377.38 g/mol. Its IUPAC name is (2R)-2-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-(3-methoxyphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-2-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-(3-methoxyphenyl)-3-oxopropanenitrile
PubChem CID98449848
Molecular FormulaC21H16FN3O3
Molecular Weight377.38 g/mol
Exact Mass377.12
IUPAC Name(2R)-2-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-(3-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1cccc(C(=O)[C@@H](C#N)C(=O)c2cnn(-c3ccc(F)cc3)c2C)c1
InChIInChI=1S/C21H16FN3O3/c1-13-19(12-24-25(13)16-8-6-15(22)7-9-16)21(27)18(11-23)20(26)14-4-3-5-17(10-14)28-2/h3-10,12,18H,1-2H3/t18-/m1/s1
InChIKeyITRYREJMAHDFPW-GOSISDBHSA-N
XLogP3.53
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55879747
1-(4-bromophenyl)-N-(3-methoxyphenyl)-5-methylpyrazole-4-carboxamide
CID 36704733
(2S)-2-(3-methoxybenzoyl)-3-oxo-3-thiophen-2-ylpropanenitrile
CID 98449846
(E)-3-(2,5-difluorophenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 60592039
(2S)-2-(4-fluorophenyl)-4-(3-methoxyphenyl)-4-oxobutanenitrile
CID 1483901
3-(3-ethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 76871107
1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 76871047
1-(4-fluorophenyl)-5-methyl-N-[3-(methylcarbamoylamino)phenyl]pyrazole-4-carboxamide
CID 31814622
N-(cyanomethyl)-N-cyclopropyl-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 47795680
2,2-difluoro-1-(3-methoxyphenyl)ethanone
CID 91636166
N-(5-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 46583862
N-[(R)-cyano-(4-fluorophenyl)methyl]-3-methoxybenzamide
CID 9246130

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-(3-methoxyphenyl)-3-oxopropanenitrile?
The IUPAC name of (2R)-2-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-(3-methoxyphenyl)-3-oxopropanenitrile (CID 98449848) is (2R)-2-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-(3-methoxyphenyl)-3-oxopropanenitrile.
What is the SMILES notation for (2R)-2-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-(3-methoxyphenyl)-3-oxopropanenitrile?
The canonical SMILES for (2R)-2-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-(3-methoxyphenyl)-3-oxopropanenitrile is COc1cccc(C(=O)[C@@H](C#N)C(=O)c2cnn(-c3ccc(F)cc3)c2C)c1.
What is the InChIKey of (2R)-2-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-(3-methoxyphenyl)-3-oxopropanenitrile?
The InChIKey is ITRYREJMAHDFPW-GOSISDBHSA-N. The full InChI is InChI=1S/C21H16FN3O3/c1-13-19(12-24-25(13)16-8-6-15(22)7-9-16)21(27)18(11-23)20(26)14-4-3-5-17(10-14)28-2/h3-10,12,18H,1-2H3/t18-/m1/s1.
What are the key properties of (2R)-2-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-(3-methoxyphenyl)-3-oxopropanenitrile?
(2R)-2-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-(3-methoxyphenyl)-3-oxopropanenitrile has a molecular weight of 377.38 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-(3-methoxyphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 98449848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).