3-(4-fluorophenyl)-1-methyl-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrazole-5-carboxamide

C21H22FN3O2S — CID 71796615

IUPAC3-(4-fluorophenyl)-1-methyl-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)NCC1(c2cccs2)CCOCC1
InChIInChI=1S/C21H22FN3O2S/c1-25-18(13-17(24-25)15-4-6-16(22)7-5-15)20(26)23-14-21(8-10-27-11-9-21)19-3-2-12-28-19/h2-7,12-13H,8-11,14H2,1H3,(H,23,26)
InChIKeyWQMFQVPCHDCTRI-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.77
Rot. Bonds5

About 3-(4-fluorophenyl)-1-methyl-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrazole-5-carboxamide

3-(4-fluorophenyl)-1-methyl-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrazole-5-carboxamide (PubChem CID 71796615) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-methyl-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-methyl-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrazole-5-carboxamide
PubChem CID71796615
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name3-(4-fluorophenyl)-1-methyl-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)NCC1(c2cccs2)CCOCC1
InChIInChI=1S/C21H22FN3O2S/c1-25-18(13-17(24-25)15-4-6-16(22)7-5-15)20(26)23-14-21(8-10-27-11-9-21)19-3-2-12-28-19/h2-7,12-13H,8-11,14H2,1H3,(H,23,26)
InChIKeyWQMFQVPCHDCTRI-UHFFFAOYSA-N
XLogP3.77
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-methyl-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-1-methyl-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrazole-5-carboxamide (CID 71796615) is 3-(4-fluorophenyl)-1-methyl-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-1-methyl-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-1-methyl-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrazole-5-carboxamide is Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCC1(c2cccs2)CCOCC1.
What is the InChIKey of 3-(4-fluorophenyl)-1-methyl-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrazole-5-carboxamide?
The InChIKey is WQMFQVPCHDCTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-25-18(13-17(24-25)15-4-6-16(22)7-5-15)20(26)23-14-21(8-10-27-11-9-21)19-3-2-12-28-19/h2-7,12-13H,8-11,14H2,1H3,(H,23,26).
What are the key properties of 3-(4-fluorophenyl)-1-methyl-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrazole-5-carboxamide?
3-(4-fluorophenyl)-1-methyl-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrazole-5-carboxamide has a molecular weight of 399.49 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-methyl-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 71796615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).