[3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C21H21ClFN5O — CID 55347620

IUPAC[3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)N3CCN(c4ccccc4F)CC3)n2)n1
InChIInChI=1S/C21H21ClFN5O/c1-14-13-15(2)28(25-14)19-8-7-16(22)20(24-19)21(29)27-11-9-26(10-12-27)18-6-4-3-5-17(18)23/h3-8,13H,9-12H2,1-2H3
InChIKeyCQOWDXQYGZJPOB-UHFFFAOYSA-N
MW413.88 g/mol
LogP3.64
Rot. Bonds3

About [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

[3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 55347620) has the molecular formula C21H21ClFN5O and a molecular weight of 413.88 g/mol. Its IUPAC name is [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID55347620
Molecular FormulaC21H21ClFN5O
Molecular Weight413.88 g/mol
Exact Mass413.14
IUPAC Name[3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)N3CCN(c4ccccc4F)CC3)n2)n1
InChIInChI=1S/C21H21ClFN5O/c1-14-13-15(2)28(25-14)19-8-7-16(22)20(24-19)21(29)27-11-9-26(10-12-27)18-6-4-3-5-17(18)23/h3-8,13H,9-12H2,1-2H3
InChIKeyCQOWDXQYGZJPOB-UHFFFAOYSA-N
XLogP3.64
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 55347620) is [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)N3CCN(c4ccccc4F)CC3)n2)n1.
What is the InChIKey of [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is CQOWDXQYGZJPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O/c1-14-13-15(2)28(25-14)19-8-7-16(22)20(24-19)21(29)27-11-9-26(10-12-27)18-6-4-3-5-17(18)23/h3-8,13H,9-12H2,1-2H3.
What are the key properties of [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
[3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 413.88 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55347620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).