3-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide

C21H23ClFN5OS — CID 92637627

IUPAC3-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2nccs2)c(CC2CCN(Cc3ccc(Cl)c(F)c3)CC2)n1
InChIInChI=1S/C21H23ClFN5OS/c1-27-13-16(20(29)25-21-24-6-9-30-21)19(26-27)11-14-4-7-28(8-5-14)12-15-2-3-17(22)18(23)10-15/h2-3,6,9-10,13-14H,4-5,7-8,11-12H2,1H3,(H,24,25,29)
InChIKeyYVRGHNBTSXNRCB-UHFFFAOYSA-N
MW447.97 g/mol
LogP4.38
Rot. Bonds6

About 3-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide

3-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (PubChem CID 92637627) has the molecular formula C21H23ClFN5OS and a molecular weight of 447.97 g/mol. Its IUPAC name is 3-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
PubChem CID92637627
Molecular FormulaC21H23ClFN5OS
Molecular Weight447.97 g/mol
Exact Mass447.13
IUPAC Name3-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2nccs2)c(CC2CCN(Cc3ccc(Cl)c(F)c3)CC2)n1
InChIInChI=1S/C21H23ClFN5OS/c1-27-13-16(20(29)25-21-24-6-9-30-21)19(26-27)11-14-4-7-28(8-5-14)12-15-2-3-17(22)18(23)10-15/h2-3,6,9-10,13-14H,4-5,7-8,11-12H2,1H3,(H,24,25,29)
InChIKeyYVRGHNBTSXNRCB-UHFFFAOYSA-N
XLogP4.38
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 3-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (CID 92637627) is 3-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 3-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2nccs2)c(CC2CCN(Cc3ccc(Cl)c(F)c3)CC2)n1.
What is the InChIKey of 3-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The InChIKey is YVRGHNBTSXNRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5OS/c1-27-13-16(20(29)25-21-24-6-9-30-21)19(26-27)11-14-4-7-28(8-5-14)12-15-2-3-17(22)18(23)10-15/h2-3,6,9-10,13-14H,4-5,7-8,11-12H2,1H3,(H,24,25,29).
What are the key properties of 3-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
3-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide has a molecular weight of 447.97 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 92637627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).