3-chloro-4-methylsulfonyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]thiophene-2-carboxamide

C18H18ClN3O4S2 — CID 3764669

IUPAC3-chloro-4-methylsulfonyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]thiophene-2-carboxamide
SMILESCS(=O)(=O)c1csc(C(=O)Nc2cnn(CCOCc3ccccc3)c2)c1Cl
InChIInChI=1S/C18H18ClN3O4S2/c1-28(24,25)15-12-27-17(16(15)19)18(23)21-14-9-20-22(10-14)7-8-26-11-13-5-3-2-4-6-13/h2-6,9-10,12H,7-8,11H2,1H3,(H,21,23)
InChIKeyARDKVZMMKOHYHU-UHFFFAOYSA-N
MW439.95 g/mol
LogP3.47
Rot. Bonds8

About 3-chloro-4-methylsulfonyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]thiophene-2-carboxamide

3-chloro-4-methylsulfonyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]thiophene-2-carboxamide (PubChem CID 3764669) has the molecular formula C18H18ClN3O4S2 and a molecular weight of 439.95 g/mol. Its IUPAC name is 3-chloro-4-methylsulfonyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4-methylsulfonyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]thiophene-2-carboxamide
PubChem CID3764669
Molecular FormulaC18H18ClN3O4S2
Molecular Weight439.95 g/mol
Exact Mass439.04
IUPAC Name3-chloro-4-methylsulfonyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]thiophene-2-carboxamide
SMILESCS(=O)(=O)c1csc(C(=O)Nc2cnn(CCOCc3ccccc3)c2)c1Cl
InChIInChI=1S/C18H18ClN3O4S2/c1-28(24,25)15-12-27-17(16(15)19)18(23)21-14-9-20-22(10-14)7-8-26-11-13-5-3-2-4-6-13/h2-6,9-10,12H,7-8,11H2,1H3,(H,21,23)
InChIKeyARDKVZMMKOHYHU-UHFFFAOYSA-N
XLogP3.47
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-1-benzofuran-2-carboxamide
CID 4994962
1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]urea
CID 5164506
5-hex-1-ynyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyridine-3-carboxamide
CID 3857340
1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]ethanone
CID 122240899
2-methyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 3404846
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]acetamide
CID 3788448
3-(3-bromo-4-fluorophenyl)-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]prop-2-enamide
CID 3272990
N-(1-benzylpyrazol-4-yl)-4-(phenoxymethyl)thiophene-2-carboxamide
CID 19490888
2,6-dihydroxy-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide
CID 103749044
2-bromo-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide
CID 54878147
2-chloro-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyridine-3-carboxamide
CID 61052437
N-(1-benzylpyrazol-4-yl)-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19495262

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methylsulfonyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-4-methylsulfonyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]thiophene-2-carboxamide (CID 3764669) is 3-chloro-4-methylsulfonyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-4-methylsulfonyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4-methylsulfonyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]thiophene-2-carboxamide is CS(=O)(=O)c1csc(C(=O)Nc2cnn(CCOCc3ccccc3)c2)c1Cl.
What is the InChIKey of 3-chloro-4-methylsulfonyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]thiophene-2-carboxamide?
The InChIKey is ARDKVZMMKOHYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4S2/c1-28(24,25)15-12-27-17(16(15)19)18(23)21-14-9-20-22(10-14)7-8-26-11-13-5-3-2-4-6-13/h2-6,9-10,12H,7-8,11H2,1H3,(H,21,23).
What are the key properties of 3-chloro-4-methylsulfonyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]thiophene-2-carboxamide?
3-chloro-4-methylsulfonyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]thiophene-2-carboxamide has a molecular weight of 439.95 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methylsulfonyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 3764669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).