1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-thiophen-2-ylpyrazole-3-carboxamide

C20H20Cl2N4OS — CID 44574623

IUPAC1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1cccs1
InChIInChI=1S/C20H20Cl2N4OS/c1-13-18(20(27)24-25-9-3-2-4-10-25)23-26(19(13)17-6-5-11-28-17)16-8-7-14(21)12-15(16)22/h5-8,11-12H,2-4,9-10H2,1H3,(H,24,27)
InChIKeyPNDOAVAJDVVHRR-UHFFFAOYSA-N
MW435.38 g/mol
LogP5.35
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-thiophen-2-ylpyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-thiophen-2-ylpyrazole-3-carboxamide (PubChem CID 44574623) has the molecular formula C20H20Cl2N4OS and a molecular weight of 435.38 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-thiophen-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-thiophen-2-ylpyrazole-3-carboxamide
PubChem CID44574623
Molecular FormulaC20H20Cl2N4OS
Molecular Weight435.38 g/mol
Exact Mass434.07
IUPAC Name1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1cccs1
InChIInChI=1S/C20H20Cl2N4OS/c1-13-18(20(27)24-25-9-3-2-4-10-25)23-26(19(13)17-6-5-11-28-17)16-8-7-14(21)12-15(16)22/h5-8,11-12H,2-4,9-10H2,1H3,(H,24,27)
InChIKeyPNDOAVAJDVVHRR-UHFFFAOYSA-N
XLogP5.35
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.38
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-thiophen-2-ylpyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-thiophen-2-ylpyrazole-3-carboxamide (CID 44574623) is 1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-thiophen-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-thiophen-2-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-thiophen-2-ylpyrazole-3-carboxamide is Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1cccs1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-thiophen-2-ylpyrazole-3-carboxamide?
The InChIKey is PNDOAVAJDVVHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4OS/c1-13-18(20(27)24-25-9-3-2-4-10-25)23-26(19(13)17-6-5-11-28-17)16-8-7-14(21)12-15(16)22/h5-8,11-12H,2-4,9-10H2,1H3,(H,24,27).
What are the key properties of 1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-thiophen-2-ylpyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-thiophen-2-ylpyrazole-3-carboxamide has a molecular weight of 435.38 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-thiophen-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 44574623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).