[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone

C21H23F2N5OS — CID 55859167

IUPAC[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nc(CN2CCN(C(=O)c3c(C)nn(-c4ccc(F)cc4F)c3C)CC2)cs1
InChIInChI=1S/C21H23F2N5OS/c1-13-20(14(2)28(25-13)19-5-4-16(22)10-18(19)23)21(29)27-8-6-26(7-9-27)11-17-12-30-15(3)24-17/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyKSOCALJDEBXQEZ-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.49
Rot. Bonds4

About [1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone

[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 55859167) has the molecular formula C21H23F2N5OS and a molecular weight of 431.51 g/mol. Its IUPAC name is [1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID55859167
Molecular FormulaC21H23F2N5OS
Molecular Weight431.51 g/mol
Exact Mass431.16
IUPAC Name[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nc(CN2CCN(C(=O)c3c(C)nn(-c4ccc(F)cc4F)c3C)CC2)cs1
InChIInChI=1S/C21H23F2N5OS/c1-13-20(14(2)28(25-13)19-5-4-16(22)10-18(19)23)21(29)27-8-6-26(7-9-27)11-17-12-30-15(3)24-17/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyKSOCALJDEBXQEZ-UHFFFAOYSA-N
XLogP3.49
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone (CID 55859167) is [1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone is Cc1nc(CN2CCN(C(=O)c3c(C)nn(-c4ccc(F)cc4F)c3C)CC2)cs1.
What is the InChIKey of [1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is KSOCALJDEBXQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5OS/c1-13-20(14(2)28(25-13)19-5-4-16(22)10-18(19)23)21(29)27-8-6-26(7-9-27)11-17-12-30-15(3)24-17/h4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of [1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone?
[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 431.51 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55859167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).