N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide

C21H23N3O3S — CID 126790112

IUPACN-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1cccc(COC2CCOCC2)c1)c1cn[nH]c1-c1ccsc1
InChIInChI=1S/C21H23N3O3S/c25-21(19-12-23-24-20(19)17-6-9-28-14-17)22-11-15-2-1-3-16(10-15)13-27-18-4-7-26-8-5-18/h1-3,6,9-10,12,14,18H,4-5,7-8,11,13H2,(H,22,25)(H,23,24)
InChIKeyMITNLIVAKROWTI-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.76
Rot. Bonds7

About N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide

N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide (PubChem CID 126790112) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide
PubChem CID126790112
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1cccc(COC2CCOCC2)c1)c1cn[nH]c1-c1ccsc1
InChIInChI=1S/C21H23N3O3S/c25-21(19-12-23-24-20(19)17-6-9-28-14-17)22-11-15-2-1-3-16(10-15)13-27-18-4-7-26-8-5-18/h1-3,6,9-10,12,14,18H,4-5,7-8,11,13H2,(H,22,25)(H,23,24)
InChIKeyMITNLIVAKROWTI-UHFFFAOYSA-N
XLogP3.76
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[(2R)-2-ethoxy-2-phenylethyl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide
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5-(2-fluorophenyl)-N-(2-hydroxy-2-thiophen-2-ylpropyl)-1H-pyrazole-4-carboxamide
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5-(2-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylethyl)-1H-pyrazole-4-carboxamide
CID 112126299
5-(2,6-difluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylethyl)-1H-pyrazole-4-carboxamide
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5-cyclopropyl-N-[(2-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)methyl]-1H-pyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide (CID 126790112) is N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide is O=C(NCc1cccc(COC2CCOCC2)c1)c1cn[nH]c1-c1ccsc1.
What is the InChIKey of N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide?
The InChIKey is MITNLIVAKROWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c25-21(19-12-23-24-20(19)17-6-9-28-14-17)22-11-15-2-1-3-16(10-15)13-27-18-4-7-26-8-5-18/h1-3,6,9-10,12,14,18H,4-5,7-8,11,13H2,(H,22,25)(H,23,24).
What are the key properties of N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide?
N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 126790112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).