1-(3-chlorophenyl)-N,N-bis(thiophen-2-ylmethyl)pyrazole-4-carboxamide

C20H16ClN3OS2 — CID 55875521

IUPAC1-(3-chlorophenyl)-N,N-bis(thiophen-2-ylmethyl)pyrazole-4-carboxamide
SMILESO=C(c1cnn(-c2cccc(Cl)c2)c1)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C20H16ClN3OS2/c21-16-4-1-5-17(10-16)24-12-15(11-22-24)20(25)23(13-18-6-2-8-26-18)14-19-7-3-9-27-19/h1-12H,13-14H2
InChIKeyGZPOYIRMZBOOLP-UHFFFAOYSA-N
MW413.96 g/mol
LogP5.49
Rot. Bonds6

About 1-(3-chlorophenyl)-N,N-bis(thiophen-2-ylmethyl)pyrazole-4-carboxamide

1-(3-chlorophenyl)-N,N-bis(thiophen-2-ylmethyl)pyrazole-4-carboxamide (PubChem CID 55875521) has the molecular formula C20H16ClN3OS2 and a molecular weight of 413.96 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N,N-bis(thiophen-2-ylmethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N,N-bis(thiophen-2-ylmethyl)pyrazole-4-carboxamide
PubChem CID55875521
Molecular FormulaC20H16ClN3OS2
Molecular Weight413.96 g/mol
Exact Mass413.04
IUPAC Name1-(3-chlorophenyl)-N,N-bis(thiophen-2-ylmethyl)pyrazole-4-carboxamide
SMILESO=C(c1cnn(-c2cccc(Cl)c2)c1)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C20H16ClN3OS2/c21-16-4-1-5-17(10-16)24-12-15(11-22-24)20(25)23(13-18-6-2-8-26-18)14-19-7-3-9-27-19/h1-12H,13-14H2
InChIKeyGZPOYIRMZBOOLP-UHFFFAOYSA-N
XLogP5.49
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.96
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N,N-bis(thiophen-2-ylmethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N,N-bis(thiophen-2-ylmethyl)pyrazole-4-carboxamide (CID 55875521) is 1-(3-chlorophenyl)-N,N-bis(thiophen-2-ylmethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N,N-bis(thiophen-2-ylmethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N,N-bis(thiophen-2-ylmethyl)pyrazole-4-carboxamide is O=C(c1cnn(-c2cccc(Cl)c2)c1)N(Cc1cccs1)Cc1cccs1.
What is the InChIKey of 1-(3-chlorophenyl)-N,N-bis(thiophen-2-ylmethyl)pyrazole-4-carboxamide?
The InChIKey is GZPOYIRMZBOOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3OS2/c21-16-4-1-5-17(10-16)24-12-15(11-22-24)20(25)23(13-18-6-2-8-26-18)14-19-7-3-9-27-19/h1-12H,13-14H2.
What are the key properties of 1-(3-chlorophenyl)-N,N-bis(thiophen-2-ylmethyl)pyrazole-4-carboxamide?
1-(3-chlorophenyl)-N,N-bis(thiophen-2-ylmethyl)pyrazole-4-carboxamide has a molecular weight of 413.96 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N,N-bis(thiophen-2-ylmethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55875521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).