N-(3-chlorophenyl)-4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbothioamide

C24H21Cl2N5OS — CID 46253386

IUPACN-(3-chlorophenyl)-4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbothioamide
SMILESO=c1cc(C2CCN(C(=S)Nc3cccc(Cl)c3)CC2)nc2cc(-c3ccc(Cl)cc3)[nH]n12
InChIInChI=1S/C24H21Cl2N5OS/c25-17-6-4-15(5-7-17)21-13-22-28-20(14-23(32)31(22)29-21)16-8-10-30(11-9-16)24(33)27-19-3-1-2-18(26)12-19/h1-7,12-14,16,29H,8-11H2,(H,27,33)
InChIKeyAIRSYXLPBKZOIP-UHFFFAOYSA-N
MW498.44 g/mol
LogP5.57
Rot. Bonds3

About N-(3-chlorophenyl)-4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbothioamide

N-(3-chlorophenyl)-4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbothioamide (PubChem CID 46253386) has the molecular formula C24H21Cl2N5OS and a molecular weight of 498.44 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbothioamide
PubChem CID46253386
Molecular FormulaC24H21Cl2N5OS
Molecular Weight498.44 g/mol
Exact Mass497.08
IUPAC NameN-(3-chlorophenyl)-4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbothioamide
SMILESO=c1cc(C2CCN(C(=S)Nc3cccc(Cl)c3)CC2)nc2cc(-c3ccc(Cl)cc3)[nH]n12
InChIInChI=1S/C24H21Cl2N5OS/c25-17-6-4-15(5-7-17)21-13-22-28-20(14-23(32)31(22)29-21)16-8-10-30(11-9-16)24(33)27-19-3-1-2-18(26)12-19/h1-7,12-14,16,29H,8-11H2,(H,27,33)
InChIKeyAIRSYXLPBKZOIP-UHFFFAOYSA-N
XLogP5.57
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.44
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-ethoxyphenyl)piperidine-1-carbothioamide
CID 46253385
N-(3-chlorophenyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 163340304
N-(3-chlorophenyl)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
CID 3223903
N-(3-chlorophenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide
CID 162665118
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
methyl 1-[(4-chlorophenyl)carbamothioyl]piperidine-4-carboxylate
CID 8743307
(7R)-N-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135902190
N-(3-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 707662
N-(3-chlorophenyl)-5-cyclopropyl-1H-pyrazole-3-carboxamide
CID 39154401
N-(3-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide
CID 3310335
2-[1-[(3-chlorophenyl)carbamoyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylpyridine-3-carboxamide
CID 42852242
N-(4-chlorophenyl)-5-[1-(ethylcarbamoyl)pyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 110089373

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbothioamide?
The IUPAC name of N-(3-chlorophenyl)-4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbothioamide (CID 46253386) is N-(3-chlorophenyl)-4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbothioamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbothioamide?
The canonical SMILES for N-(3-chlorophenyl)-4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbothioamide is O=c1cc(C2CCN(C(=S)Nc3cccc(Cl)c3)CC2)nc2cc(-c3ccc(Cl)cc3)[nH]n12.
What is the InChIKey of N-(3-chlorophenyl)-4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbothioamide?
The InChIKey is AIRSYXLPBKZOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5OS/c25-17-6-4-15(5-7-17)21-13-22-28-20(14-23(32)31(22)29-21)16-8-10-30(11-9-16)24(33)27-19-3-1-2-18(26)12-19/h1-7,12-14,16,29H,8-11H2,(H,27,33).
What are the key properties of N-(3-chlorophenyl)-4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbothioamide?
N-(3-chlorophenyl)-4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbothioamide has a molecular weight of 498.44 g/mol, XLogP of 5.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-[2-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbothioamide is sourced from PubChem (CID 46253386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).