3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]propan-1-one

C18H22FN3O — CID 91833490

IUPAC3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]propan-1-one
SMILESCc1[nH]nc(CCC(=O)N2CCC(c3ccc(F)cc3)C2)c1C
InChIInChI=1S/C18H22FN3O/c1-12-13(2)20-21-17(12)7-8-18(23)22-10-9-15(11-22)14-3-5-16(19)6-4-14/h3-6,15H,7-11H2,1-2H3,(H,20,21)
InChIKeyWWVBCMHSWTYVGA-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.11
Rot. Bonds4

About 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]propan-1-one

3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 91833490) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]propan-1-one
PubChem CID91833490
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]propan-1-one
SMILESCc1[nH]nc(CCC(=O)N2CCC(c3ccc(F)cc3)C2)c1C
InChIInChI=1S/C18H22FN3O/c1-12-13(2)20-21-17(12)7-8-18(23)22-10-9-15(11-22)14-3-5-16(19)6-4-14/h3-6,15H,7-11H2,1-2H3,(H,20,21)
InChIKeyWWVBCMHSWTYVGA-UHFFFAOYSA-N
XLogP3.11
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(3S,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]propan-1-one (CID 91833490) is 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]propan-1-one is Cc1[nH]nc(CCC(=O)N2CCC(c3ccc(F)cc3)C2)c1C.
What is the InChIKey of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is WWVBCMHSWTYVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-12-13(2)20-21-17(12)7-8-18(23)22-10-9-15(11-22)14-3-5-16(19)6-4-14/h3-6,15H,7-11H2,1-2H3,(H,20,21).
What are the key properties of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]propan-1-one?
3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 315.39 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 91833490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).