4-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]thiomorpholine

C14H16ClN3S — CID 77097579

IUPAC4-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]thiomorpholine
SMILESClc1ccccc1-n1cc(CN2CCSCC2)cn1
InChIInChI=1S/C14H16ClN3S/c15-13-3-1-2-4-14(13)18-11-12(9-16-18)10-17-5-7-19-8-6-17/h1-4,9,11H,5-8,10H2
InChIKeyIRRPHPMCGJVGSQ-UHFFFAOYSA-N
MW293.82 g/mol
LogP3.07
Rot. Bonds3

About 4-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]thiomorpholine

4-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]thiomorpholine (PubChem CID 77097579) has the molecular formula C14H16ClN3S and a molecular weight of 293.82 g/mol. Its IUPAC name is 4-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]thiomorpholine
PubChem CID77097579
Molecular FormulaC14H16ClN3S
Molecular Weight293.82 g/mol
Exact Mass293.08
IUPAC Name4-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]thiomorpholine
SMILESClc1ccccc1-n1cc(CN2CCSCC2)cn1
InChIInChI=1S/C14H16ClN3S/c15-13-3-1-2-4-14(13)18-11-12(9-16-18)10-17-5-7-19-8-6-17/h1-4,9,11H,5-8,10H2
InChIKeyIRRPHPMCGJVGSQ-UHFFFAOYSA-N
XLogP3.07
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-1-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-3,3,4-trimethylpiperidin-4-ol
CID 72878485
(2R)-1-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
CID 91782065
1-[1-(2-chlorophenyl)pyrazol-4-yl]propan-2-amine
CID 83896850
(7S,9aR)-2-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-7-methyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856996
(7S,9aR)-7-benzyl-2-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56853964
4-[(3,4-dichlorophenyl)methyl]thiomorpholine
CID 793280
(4aR,7aS)-4-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70704984
2-[4-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 45210237
2-[(2R)-4-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 98579376
4-(2-chlorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 791040
1-(2-chlorophenyl)-4-(pyrrolidin-2-ylmethyl)pyrazole
CID 115054113
(3S,4R)-1-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134711836

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]thiomorpholine?
The IUPAC name of 4-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]thiomorpholine (CID 77097579) is 4-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]thiomorpholine.
What is the SMILES notation for 4-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]thiomorpholine?
The canonical SMILES for 4-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]thiomorpholine is Clc1ccccc1-n1cc(CN2CCSCC2)cn1.
What is the InChIKey of 4-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]thiomorpholine?
The InChIKey is IRRPHPMCGJVGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3S/c15-13-3-1-2-4-14(13)18-11-12(9-16-18)10-17-5-7-19-8-6-17/h1-4,9,11H,5-8,10H2.
What are the key properties of 4-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]thiomorpholine?
4-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]thiomorpholine has a molecular weight of 293.82 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]thiomorpholine is sourced from PubChem (CID 77097579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).