[4-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone

C21H17ClF2N4O2 — CID 46413180

IUPAC[4-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCN(C(=O)c2cc(-c3cccc(Cl)c3)n[nH]2)CC1
InChIInChI=1S/C21H17ClF2N4O2/c22-15-3-1-2-13(10-15)18-12-19(26-25-18)21(30)28-8-6-27(7-9-28)20(29)14-4-5-16(23)17(24)11-14/h1-5,10-12H,6-9H2,(H,25,26)
InChIKeyYLSHWXXDOZVSGT-UHFFFAOYSA-N
MW430.84 g/mol
LogP3.61
Rot. Bonds3

About [4-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone

[4-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone (PubChem CID 46413180) has the molecular formula C21H17ClF2N4O2 and a molecular weight of 430.84 g/mol. Its IUPAC name is [4-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone
PubChem CID46413180
Molecular FormulaC21H17ClF2N4O2
Molecular Weight430.84 g/mol
Exact Mass430.10
IUPAC Name[4-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCN(C(=O)c2cc(-c3cccc(Cl)c3)n[nH]2)CC1
InChIInChI=1S/C21H17ClF2N4O2/c22-15-3-1-2-13(10-15)18-12-19(26-25-18)21(30)28-8-6-27(7-9-28)20(29)14-4-5-16(23)17(24)11-14/h1-5,10-12H,6-9H2,(H,25,26)
InChIKeyYLSHWXXDOZVSGT-UHFFFAOYSA-N
XLogP3.61
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 46920429
[3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95607033
(4-chlorophenyl)-[4-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 20910980
(3-chloro-4-fluorophenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 53087798
(3-chlorophenyl)-[4-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 50799985
(3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 110815197
[3-(3-chlorophenyl)-1H-pyrazol-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 46446368
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 19514998
(3-fluorophenyl)-[4-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 46969433
(4-chlorophenyl)-[4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 20910976
(3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816676
[4-(4-chlorophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 20906504

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone?
The IUPAC name of [4-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone (CID 46413180) is [4-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone.
What is the SMILES notation for [4-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone?
The canonical SMILES for [4-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone is O=C(c1ccc(F)c(F)c1)N1CCN(C(=O)c2cc(-c3cccc(Cl)c3)n[nH]2)CC1.
What is the InChIKey of [4-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone?
The InChIKey is YLSHWXXDOZVSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O2/c22-15-3-1-2-13(10-15)18-12-19(26-25-18)21(30)28-8-6-27(7-9-28)20(29)14-4-5-16(23)17(24)11-14/h1-5,10-12H,6-9H2,(H,25,26).
What are the key properties of [4-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone?
[4-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone has a molecular weight of 430.84 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 46413180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).