4-(4-chloro-2-nitrophenyl)-3-(1-methylpyrazol-4-yl)thiomorpholine

C14H15ClN4O2S — CID 126827355

IUPAC4-(4-chloro-2-nitrophenyl)-3-(1-methylpyrazol-4-yl)thiomorpholine
SMILESCn1cc(C2CSCCN2c2ccc(Cl)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C14H15ClN4O2S/c1-17-8-10(7-16-17)14-9-22-5-4-18(14)12-3-2-11(15)6-13(12)19(20)21/h2-3,6-8,14H,4-5,9H2,1H3
InChIKeyICULNGNMJWRJPU-UHFFFAOYSA-N
MW338.82 g/mol
LogP3.28
Rot. Bonds3

About 4-(4-chloro-2-nitrophenyl)-3-(1-methylpyrazol-4-yl)thiomorpholine

4-(4-chloro-2-nitrophenyl)-3-(1-methylpyrazol-4-yl)thiomorpholine (PubChem CID 126827355) has the molecular formula C14H15ClN4O2S and a molecular weight of 338.82 g/mol. Its IUPAC name is 4-(4-chloro-2-nitrophenyl)-3-(1-methylpyrazol-4-yl)thiomorpholine.

Molecular Properties

Compound Name4-(4-chloro-2-nitrophenyl)-3-(1-methylpyrazol-4-yl)thiomorpholine
PubChem CID126827355
Molecular FormulaC14H15ClN4O2S
Molecular Weight338.82 g/mol
Exact Mass338.06
IUPAC Name4-(4-chloro-2-nitrophenyl)-3-(1-methylpyrazol-4-yl)thiomorpholine
SMILESCn1cc(C2CSCCN2c2ccc(Cl)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C14H15ClN4O2S/c1-17-8-10(7-16-17)14-9-22-5-4-18(14)12-3-2-11(15)6-13(12)19(20)21/h2-3,6-8,14H,4-5,9H2,1H3
InChIKeyICULNGNMJWRJPU-UHFFFAOYSA-N
XLogP3.28
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-iodo-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole
CID 133280914
4-(4-chloro-2-nitrophenyl)thiomorpholine
CID 2798454
1-[4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylazepane
CID 86888194
4-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole
CID 133378926
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-(4-chloro-2-nitrophenyl)-2-methylpiperazine
CID 62672836
1-methyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole
CID 133401264
(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazine
CID 7070876
1-(4-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 19624574
4-(4-chloro-5-fluoro-2-nitrophenyl)thiomorpholine-3-carboxylic acid
CID 82904902
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-nitrophenyl)-3-(1-methylpyrazol-4-yl)thiomorpholine?
The IUPAC name of 4-(4-chloro-2-nitrophenyl)-3-(1-methylpyrazol-4-yl)thiomorpholine (CID 126827355) is 4-(4-chloro-2-nitrophenyl)-3-(1-methylpyrazol-4-yl)thiomorpholine.
What is the SMILES notation for 4-(4-chloro-2-nitrophenyl)-3-(1-methylpyrazol-4-yl)thiomorpholine?
The canonical SMILES for 4-(4-chloro-2-nitrophenyl)-3-(1-methylpyrazol-4-yl)thiomorpholine is Cn1cc(C2CSCCN2c2ccc(Cl)cc2[N+](=O)[O-])cn1.
What is the InChIKey of 4-(4-chloro-2-nitrophenyl)-3-(1-methylpyrazol-4-yl)thiomorpholine?
The InChIKey is ICULNGNMJWRJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2S/c1-17-8-10(7-16-17)14-9-22-5-4-18(14)12-3-2-11(15)6-13(12)19(20)21/h2-3,6-8,14H,4-5,9H2,1H3.
What are the key properties of 4-(4-chloro-2-nitrophenyl)-3-(1-methylpyrazol-4-yl)thiomorpholine?
4-(4-chloro-2-nitrophenyl)-3-(1-methylpyrazol-4-yl)thiomorpholine has a molecular weight of 338.82 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-nitrophenyl)-3-(1-methylpyrazol-4-yl)thiomorpholine is sourced from PubChem (CID 126827355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).