[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-(1-methylpyrrol-3-yl)-1H-pyrazol-5-yl]methanone

C20H19ClF3N5O — CID 167906318

IUPAC[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-(1-methylpyrrol-3-yl)-1H-pyrazol-5-yl]methanone
SMILESCn1ccc(-c2cc(C(=O)N3CCN(c4ccc(C(F)(F)F)cc4Cl)CC3)[nH]n2)c1
InChIInChI=1S/C20H19ClF3N5O/c1-27-5-4-13(12-27)16-11-17(26-25-16)19(30)29-8-6-28(7-9-29)18-3-2-14(10-15(18)21)20(22,23)24/h2-5,10-12H,6-9H2,1H3,(H,25,26)
InChIKeyJEXMNUDWIFOFFH-UHFFFAOYSA-N
MW437.85 g/mol
LogP4.05
Rot. Bonds3

About [4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-(1-methylpyrrol-3-yl)-1H-pyrazol-5-yl]methanone

[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-(1-methylpyrrol-3-yl)-1H-pyrazol-5-yl]methanone (PubChem CID 167906318) has the molecular formula C20H19ClF3N5O and a molecular weight of 437.85 g/mol. Its IUPAC name is [4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-(1-methylpyrrol-3-yl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-(1-methylpyrrol-3-yl)-1H-pyrazol-5-yl]methanone
PubChem CID167906318
Molecular FormulaC20H19ClF3N5O
Molecular Weight437.85 g/mol
Exact Mass437.12
IUPAC Name[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-(1-methylpyrrol-3-yl)-1H-pyrazol-5-yl]methanone
SMILESCn1ccc(-c2cc(C(=O)N3CCN(c4ccc(C(F)(F)F)cc4Cl)CC3)[nH]n2)c1
InChIInChI=1S/C20H19ClF3N5O/c1-27-5-4-13(12-27)16-11-17(26-25-16)19(30)29-8-6-28(7-9-29)18-3-2-14(10-15(18)21)20(22,23)24/h2-5,10-12H,6-9H2,1H3,(H,25,26)
InChIKeyJEXMNUDWIFOFFH-UHFFFAOYSA-N
XLogP4.05
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.85
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-(1-methylpyrrol-3-yl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-(1-methylpyrrol-3-yl)-1H-pyrazol-5-yl]methanone (CID 167906318) is [4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-(1-methylpyrrol-3-yl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-(1-methylpyrrol-3-yl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-(1-methylpyrrol-3-yl)-1H-pyrazol-5-yl]methanone is Cn1ccc(-c2cc(C(=O)N3CCN(c4ccc(C(F)(F)F)cc4Cl)CC3)[nH]n2)c1.
What is the InChIKey of [4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-(1-methylpyrrol-3-yl)-1H-pyrazol-5-yl]methanone?
The InChIKey is JEXMNUDWIFOFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N5O/c1-27-5-4-13(12-27)16-11-17(26-25-16)19(30)29-8-6-28(7-9-29)18-3-2-14(10-15(18)21)20(22,23)24/h2-5,10-12H,6-9H2,1H3,(H,25,26).
What are the key properties of [4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-(1-methylpyrrol-3-yl)-1H-pyrazol-5-yl]methanone?
[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-(1-methylpyrrol-3-yl)-1H-pyrazol-5-yl]methanone has a molecular weight of 437.85 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-(1-methylpyrrol-3-yl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 167906318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).