3-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]thiophene-2-carboxamide

C16H14ClN3OS — CID 131904380

IUPAC3-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]thiophene-2-carboxamide
SMILESO=C(NCCc1cnn(-c2ccccc2)c1)c1sccc1Cl
InChIInChI=1S/C16H14ClN3OS/c17-14-7-9-22-15(14)16(21)18-8-6-12-10-19-20(11-12)13-4-2-1-3-5-13/h1-5,7,9-11H,6,8H2,(H,18,21)
InChIKeyMGRXNHVPZATNPC-UHFFFAOYSA-N
MW331.83 g/mol
LogP3.56
Rot. Bonds5

About 3-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]thiophene-2-carboxamide

3-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]thiophene-2-carboxamide (PubChem CID 131904380) has the molecular formula C16H14ClN3OS and a molecular weight of 331.83 g/mol. Its IUPAC name is 3-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]thiophene-2-carboxamide
PubChem CID131904380
Molecular FormulaC16H14ClN3OS
Molecular Weight331.83 g/mol
Exact Mass331.05
IUPAC Name3-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]thiophene-2-carboxamide
SMILESO=C(NCCc1cnn(-c2ccccc2)c1)c1sccc1Cl
InChIInChI=1S/C16H14ClN3OS/c17-14-7-9-22-15(14)16(21)18-8-6-12-10-19-20(11-12)13-4-2-1-3-5-13/h1-5,7,9-11H,6,8H2,(H,18,21)
InChIKeyMGRXNHVPZATNPC-UHFFFAOYSA-N
XLogP3.56
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]pyridine-3-carboxamide
CID 16613764
4-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzene-1,4-dicarboxamide
CID 134000714
2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid
CID 122065245
2-(2-benzyl-1,3-thiazol-4-yl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 55652126
2-chloro-5-(dimethylsulfamoyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 134000628
2,3-difluoro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 146122367
N-[2-(1-phenylpyrazol-4-yl)ethyl]-3-thiophen-3-ylpropanamide
CID 134000730
2-chloro-4-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 16613767
N-[2-oxo-2-[2-(1-phenylpyrazol-4-yl)ethylamino]ethyl]benzamide
CID 134000509
3-methoxy-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 134000530
2,2-diphenyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 16606743
N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 55504936

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]thiophene-2-carboxamide (CID 131904380) is 3-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]thiophene-2-carboxamide is O=C(NCCc1cnn(-c2ccccc2)c1)c1sccc1Cl.
What is the InChIKey of 3-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]thiophene-2-carboxamide?
The InChIKey is MGRXNHVPZATNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3OS/c17-14-7-9-22-15(14)16(21)18-8-6-12-10-19-20(11-12)13-4-2-1-3-5-13/h1-5,7,9-11H,6,8H2,(H,18,21).
What are the key properties of 3-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]thiophene-2-carboxamide?
3-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]thiophene-2-carboxamide has a molecular weight of 331.83 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 131904380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).