(4-chloro-1-ethylpyrazol-5-yl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone

C16H17ClFN3O — CID 50747033

IUPAC(4-chloro-1-ethylpyrazol-5-yl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
SMILESCCn1ncc(Cl)c1C(=O)N1CCCC1c1ccc(F)cc1
InChIInChI=1S/C16H17ClFN3O/c1-2-21-15(13(17)10-19-21)16(22)20-9-3-4-14(20)11-5-7-12(18)8-6-11/h5-8,10,14H,2-4,9H2,1H3
InChIKeyISKMYPZJUNZLKL-UHFFFAOYSA-N
MW321.78 g/mol
LogP3.67
Rot. Bonds3

About (4-chloro-1-ethylpyrazol-5-yl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone

(4-chloro-1-ethylpyrazol-5-yl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone (PubChem CID 50747033) has the molecular formula C16H17ClFN3O and a molecular weight of 321.78 g/mol. Its IUPAC name is (4-chloro-1-ethylpyrazol-5-yl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1-ethylpyrazol-5-yl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
PubChem CID50747033
Molecular FormulaC16H17ClFN3O
Molecular Weight321.78 g/mol
Exact Mass321.10
IUPAC Name(4-chloro-1-ethylpyrazol-5-yl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
SMILESCCn1ncc(Cl)c1C(=O)N1CCCC1c1ccc(F)cc1
InChIInChI=1S/C16H17ClFN3O/c1-2-21-15(13(17)10-19-21)16(22)20-9-3-4-14(20)11-5-7-12(18)8-6-11/h5-8,10,14H,2-4,9H2,1H3
InChIKeyISKMYPZJUNZLKL-UHFFFAOYSA-N
XLogP3.67
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chloro-1-ethylpyrazol-5-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 50747396
(4-chloro-1-ethylpyrazol-5-yl)-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 50809674
[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 70779113
(4-chloro-1-methylpyrazol-3-yl)-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 93064619
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]butan-1-one
CID 51075833
(4-chloro-1-methylpyrazol-5-yl)-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methanone
CID 70769553
(4-chloro-1-ethylpyrazol-5-yl)-[(2R)-2-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 125179954
[2-(4-fluorophenyl)pyrrolidin-1-yl]-(5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone
CID 72705885
(4-chloro-1-methylpyrazol-5-yl)-[(2R)-2-(2-fluorophenyl)pyrrolidin-1-yl]methanone
CID 51856497
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 77090927
(2-ethyl-4-methyl-1,3-oxazol-5-yl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 70704985
[2-(4-fluorophenyl)pyrrolidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 46266463

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-ethylpyrazol-5-yl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-chloro-1-ethylpyrazol-5-yl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone (CID 50747033) is (4-chloro-1-ethylpyrazol-5-yl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1-ethylpyrazol-5-yl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chloro-1-ethylpyrazol-5-yl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone is CCn1ncc(Cl)c1C(=O)N1CCCC1c1ccc(F)cc1.
What is the InChIKey of (4-chloro-1-ethylpyrazol-5-yl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
The InChIKey is ISKMYPZJUNZLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O/c1-2-21-15(13(17)10-19-21)16(22)20-9-3-4-14(20)11-5-7-12(18)8-6-11/h5-8,10,14H,2-4,9H2,1H3.
What are the key properties of (4-chloro-1-ethylpyrazol-5-yl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
(4-chloro-1-ethylpyrazol-5-yl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone has a molecular weight of 321.78 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-ethylpyrazol-5-yl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 50747033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).