1-[2-[(4-chlorophenyl)methyl]-5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]pyrrol-1-yl]-2-phenylethanone

C34H26ClFN4O — CID 91100504

IUPAC1-[2-[(4-chlorophenyl)methyl]-5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]pyrrol-1-yl]-2-phenylethanone
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccncc2)c1-c1ccc(Cc2ccc(Cl)cc2)n1C(=O)Cc1ccccc1
InChIInChI=1S/C34H26ClFN4O/c1-39-34(32(25-17-19-37-20-18-25)33(38-39)26-9-13-28(36)14-10-26)30-16-15-29(21-24-7-11-27(35)12-8-24)40(30)31(41)22-23-5-3-2-4-6-23/h2-20H,21-22H2,1H3
InChIKeyAFTKZRJKHSHHCD-UHFFFAOYSA-N
MW561.06 g/mol
LogP7.88
Rot. Bonds7

About 1-[2-[(4-chlorophenyl)methyl]-5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]pyrrol-1-yl]-2-phenylethanone

1-[2-[(4-chlorophenyl)methyl]-5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]pyrrol-1-yl]-2-phenylethanone (PubChem CID 91100504) has the molecular formula C34H26ClFN4O and a molecular weight of 561.06 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)methyl]-5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]pyrrol-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[2-[(4-chlorophenyl)methyl]-5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]pyrrol-1-yl]-2-phenylethanone
PubChem CID91100504
Molecular FormulaC34H26ClFN4O
Molecular Weight561.06 g/mol
Exact Mass560.18
IUPAC Name1-[2-[(4-chlorophenyl)methyl]-5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]pyrrol-1-yl]-2-phenylethanone
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccncc2)c1-c1ccc(Cc2ccc(Cl)cc2)n1C(=O)Cc1ccccc1
InChIInChI=1S/C34H26ClFN4O/c1-39-34(32(25-17-19-37-20-18-25)33(38-39)26-9-13-28(36)14-10-26)30-16-15-29(21-24-7-11-27(35)12-8-24)40(30)31(41)22-23-5-3-2-4-6-23/h2-20H,21-22H2,1H3
InChIKeyAFTKZRJKHSHHCD-UHFFFAOYSA-N
XLogP7.88
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.06
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(3-chloro-4-fluorophenyl)pyrazol-3-yl]piperidin-1-yl]methanone
CID 54769529
5-chloro-N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide
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5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-2-(pyridin-2-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 71585475
MAT-POS-24589f88-16
CID 156906211
(1-Benzyl-3-pyridin-3-ylpyrazol-4-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 16284604
(4-(2-((1H-pyrazol-1-yl)methyl)phenyl)piperazin-1-yl)((3S,4R)-4-(4-chlorophenyl)-1-isopropylpyrrolidin-3-yl)methanone
CID 44444438
N-(2-chloro-4-pyridinyl)-5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxamide
CID 71580233
2-(3,4-dichlorophenyl)-N-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]methyl]acetamide
CID 164626836
5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-2-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 71585476
5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-2-(2-pyridin-2-ylethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 71585581
5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-2-(pyridin-4-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 71586175
5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-3-propan-2-yl-2-pyridin-4-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 71586653

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)methyl]-5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]pyrrol-1-yl]-2-phenylethanone?
The IUPAC name of 1-[2-[(4-chlorophenyl)methyl]-5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]pyrrol-1-yl]-2-phenylethanone (CID 91100504) is 1-[2-[(4-chlorophenyl)methyl]-5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]pyrrol-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[2-[(4-chlorophenyl)methyl]-5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]pyrrol-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[2-[(4-chlorophenyl)methyl]-5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]pyrrol-1-yl]-2-phenylethanone is Cn1nc(-c2ccc(F)cc2)c(-c2ccncc2)c1-c1ccc(Cc2ccc(Cl)cc2)n1C(=O)Cc1ccccc1.
What is the InChIKey of 1-[2-[(4-chlorophenyl)methyl]-5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]pyrrol-1-yl]-2-phenylethanone?
The InChIKey is AFTKZRJKHSHHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26ClFN4O/c1-39-34(32(25-17-19-37-20-18-25)33(38-39)26-9-13-28(36)14-10-26)30-16-15-29(21-24-7-11-27(35)12-8-24)40(30)31(41)22-23-5-3-2-4-6-23/h2-20H,21-22H2,1H3.
What are the key properties of 1-[2-[(4-chlorophenyl)methyl]-5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]pyrrol-1-yl]-2-phenylethanone?
1-[2-[(4-chlorophenyl)methyl]-5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]pyrrol-1-yl]-2-phenylethanone has a molecular weight of 561.06 g/mol, XLogP of 7.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenyl)methyl]-5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]pyrrol-1-yl]-2-phenylethanone is sourced from PubChem (CID 91100504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).