[5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone

C16H18ClN3O3S — CID 25285402

IUPAC[5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone
SMILESCOc1ccc(OCc2cc(C(=O)N3CCSCC3)n[nH]2)c(Cl)c1
InChIInChI=1S/C16H18ClN3O3S/c1-22-12-2-3-15(13(17)9-12)23-10-11-8-14(19-18-11)16(21)20-4-6-24-7-5-20/h2-3,8-9H,4-7,10H2,1H3,(H,18,19)
InChIKeyJCYZFOUVSPSUDG-UHFFFAOYSA-N
MW367.86 g/mol
LogP2.84
Rot. Bonds5

About [5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone

[5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 25285402) has the molecular formula C16H18ClN3O3S and a molecular weight of 367.86 g/mol. Its IUPAC name is [5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone
PubChem CID25285402
Molecular FormulaC16H18ClN3O3S
Molecular Weight367.86 g/mol
Exact Mass367.08
IUPAC Name[5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone
SMILESCOc1ccc(OCc2cc(C(=O)N3CCSCC3)n[nH]2)c(Cl)c1
InChIInChI=1S/C16H18ClN3O3S/c1-22-12-2-3-15(13(17)9-12)23-10-11-8-14(19-18-11)16(21)20-4-6-24-7-5-20/h2-3,8-9H,4-7,10H2,1H3,(H,18,19)
InChIKeyJCYZFOUVSPSUDG-UHFFFAOYSA-N
XLogP2.84
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 42196298
[5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-[2-(methoxymethyl)piperidin-1-yl]methanone
CID 45239926
N-(2-acetamidoethyl)-5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 56747146
N-[(2R)-butan-2-yl]-5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 42197499
5-[(2-chloro-4-methoxyphenoxy)methyl]-N-(1,3-dihydroxypropan-2-yl)-1H-pyrazole-3-carboxamide
CID 56872792
1-[3-[[3-(thiomorpholine-4-carbonyl)-1H-pyrazol-5-yl]methoxy]phenyl]ethanone
CID 42520699
5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(2S)-4-hydroxybutan-2-yl]-1H-pyrazole-3-carboxamide
CID 95394193
5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(3R)-2-oxopyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
CID 95199427
5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-pyrazole-3-carboxamide
CID 56754413
ethyl 4-[5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 42591314
5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[2-(triazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide
CID 56760280
methyl 1-[5-[(2,4-difluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]piperidine-4-carboxylate
CID 42290209

Frequently Asked Questions

What is the IUPAC name of [5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone (CID 25285402) is [5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone is COc1ccc(OCc2cc(C(=O)N3CCSCC3)n[nH]2)c(Cl)c1.
What is the InChIKey of [5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is JCYZFOUVSPSUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3S/c1-22-12-2-3-15(13(17)9-12)23-10-11-8-14(19-18-11)16(21)20-4-6-24-7-5-20/h2-3,8-9H,4-7,10H2,1H3,(H,18,19).
What are the key properties of [5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone?
[5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 367.86 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 25285402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).