N-[3-(oxan-2-ylmethoxymethyl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

C21H23N3O3S — CID 55932193

IUPACN-[3-(oxan-2-ylmethoxymethyl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1cccc(COCC2CCCCO2)c1)c1cc(-c2cccs2)[nH]n1
InChIInChI=1S/C21H23N3O3S/c25-21(19-12-18(23-24-19)20-8-4-10-28-20)22-16-6-3-5-15(11-16)13-26-14-17-7-1-2-9-27-17/h3-6,8,10-12,17H,1-2,7,9,13-14H2,(H,22,25)(H,23,24)
InChIKeyRLNVIDPFPPVDRO-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.48
Rot. Bonds7

About N-[3-(oxan-2-ylmethoxymethyl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

N-[3-(oxan-2-ylmethoxymethyl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 55932193) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[3-(oxan-2-ylmethoxymethyl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(oxan-2-ylmethoxymethyl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
PubChem CID55932193
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[3-(oxan-2-ylmethoxymethyl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1cccc(COCC2CCCCO2)c1)c1cc(-c2cccs2)[nH]n1
InChIInChI=1S/C21H23N3O3S/c25-21(19-12-18(23-24-19)20-8-4-10-28-20)22-16-6-3-5-15(11-16)13-26-14-17-7-1-2-9-27-17/h3-6,8,10-12,17H,1-2,7,9,13-14H2,(H,22,25)(H,23,24)
InChIKeyRLNVIDPFPPVDRO-UHFFFAOYSA-N
XLogP4.48
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 ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]-1,2-oxazole-3-carboxamide
CID 97011567
N-[3-(oxan-2-ylmethoxymethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 71935210
4-acetyl-N-[3-(oxan-2-ylmethoxymethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 47066120
N-methyl-N'-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]oxamide
CID 96562652
N-[3-(oxan-2-ylmethoxymethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 71893064
(2S)-N-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]oxolane-2-carboxamide
CID 94111035
N-(3-cyclopentylsulfonylphenyl)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 55852070
1-[3-(oxan-2-ylmethoxymethyl)phenyl]-3-(thiophen-3-ylmethyl)urea
CID 102556165
2,4-difluoro-6-hydroxy-N-[3-(oxan-2-ylmethoxymethyl)phenyl]benzamide
CID 71883387
4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-[3-(oxan-2-ylmethoxymethyl)phenyl]benzamide
CID 55807172
2-[(4-methoxybenzoyl)amino]-N-[3-(oxan-2-ylmethoxymethyl)phenyl]benzamide
CID 55932192
3-(oxan-2-ylmethoxymethyl)benzohydrazide
CID 55212613

Frequently Asked Questions

What is the IUPAC name of N-[3-(oxan-2-ylmethoxymethyl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[3-(oxan-2-ylmethoxymethyl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (CID 55932193) is N-[3-(oxan-2-ylmethoxymethyl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(oxan-2-ylmethoxymethyl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[3-(oxan-2-ylmethoxymethyl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is O=C(Nc1cccc(COCC2CCCCO2)c1)c1cc(-c2cccs2)[nH]n1.
What is the InChIKey of N-[3-(oxan-2-ylmethoxymethyl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is RLNVIDPFPPVDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c25-21(19-12-18(23-24-19)20-8-4-10-28-20)22-16-6-3-5-15(11-16)13-26-14-17-7-1-2-9-27-17/h3-6,8,10-12,17H,1-2,7,9,13-14H2,(H,22,25)(H,23,24).
What are the key properties of N-[3-(oxan-2-ylmethoxymethyl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
N-[3-(oxan-2-ylmethoxymethyl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(oxan-2-ylmethoxymethyl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 55932193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).