3-(4-chloropyrazol-1-yl)-2-phenylpropanethioamide

C12H12ClN3S — CID 64537747

IUPAC3-(4-chloropyrazol-1-yl)-2-phenylpropanethioamide
SMILESNC(=S)C(Cn1cc(Cl)cn1)c1ccccc1
InChIInChI=1S/C12H12ClN3S/c13-10-6-15-16(7-10)8-11(12(14)17)9-4-2-1-3-5-9/h1-7,11H,8H2,(H2,14,17)
InChIKeyKDJHYELQGANZLK-UHFFFAOYSA-N
MW265.77 g/mol
LogP2.61
Rot. Bonds4

About 3-(4-chloropyrazol-1-yl)-2-phenylpropanethioamide

3-(4-chloropyrazol-1-yl)-2-phenylpropanethioamide (PubChem CID 64537747) has the molecular formula C12H12ClN3S and a molecular weight of 265.77 g/mol. Its IUPAC name is 3-(4-chloropyrazol-1-yl)-2-phenylpropanethioamide.

Molecular Properties

Compound Name3-(4-chloropyrazol-1-yl)-2-phenylpropanethioamide
PubChem CID64537747
Molecular FormulaC12H12ClN3S
Molecular Weight265.77 g/mol
Exact Mass265.04
IUPAC Name3-(4-chloropyrazol-1-yl)-2-phenylpropanethioamide
SMILESNC(=S)C(Cn1cc(Cl)cn1)c1ccccc1
InChIInChI=1S/C12H12ClN3S/c13-10-6-15-16(7-10)8-11(12(14)17)9-4-2-1-3-5-9/h1-7,11H,8H2,(H2,14,17)
InChIKeyKDJHYELQGANZLK-UHFFFAOYSA-N
XLogP2.61
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-benzhydryloxy-3-(4-chloropyrazol-1-yl)propan-2-ol
CID 109411858
3-(4-iodopyrazol-1-yl)-2-phenylpropanimidamide
CID 64538321
(1R)-1-(3-bromophenyl)-2-(4-chloropyrazol-1-yl)ethanol
CID 97327175
3-(4-chloropyrazol-1-yl)-2-methyl-N-(1-phenylpropyl)propanamide
CID 19570387
1-(2-bromophenyl)-2-(4-chloropyrazol-1-yl)ethanol
CID 84590338
3-[(4-chloropyrazol-1-yl)methyl]benzenecarbothioamide
CID 61035925
1-(2-chloro-2-phenylethyl)pyrazol-4-amine
CID 142785570
3-(3-methyl-6-oxopyridazin-1-yl)-2-phenylpropanethioamide
CID 64535938
3-(3,5-dioxomorpholin-4-yl)-2-phenylpropanethioamide
CID 64538157
1-(4-chloropyrazol-1-yl)-3-phenylpropan-2-one
CID 14882325
1-benzhydryl-4-[4-(4-chloropyrazol-1-yl)butyl]piperazine
CID 14986604
2-[(4-chloropyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide
CID 103370862

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrazol-1-yl)-2-phenylpropanethioamide?
The IUPAC name of 3-(4-chloropyrazol-1-yl)-2-phenylpropanethioamide (CID 64537747) is 3-(4-chloropyrazol-1-yl)-2-phenylpropanethioamide.
What is the SMILES notation for 3-(4-chloropyrazol-1-yl)-2-phenylpropanethioamide?
The canonical SMILES for 3-(4-chloropyrazol-1-yl)-2-phenylpropanethioamide is NC(=S)C(Cn1cc(Cl)cn1)c1ccccc1.
What is the InChIKey of 3-(4-chloropyrazol-1-yl)-2-phenylpropanethioamide?
The InChIKey is KDJHYELQGANZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3S/c13-10-6-15-16(7-10)8-11(12(14)17)9-4-2-1-3-5-9/h1-7,11H,8H2,(H2,14,17).
What are the key properties of 3-(4-chloropyrazol-1-yl)-2-phenylpropanethioamide?
3-(4-chloropyrazol-1-yl)-2-phenylpropanethioamide has a molecular weight of 265.77 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrazol-1-yl)-2-phenylpropanethioamide is sourced from PubChem (CID 64537747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).