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

C23H21ClN6O2S — CID 19344672

IUPACmethyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1cc(NC(=S)Nc2cnn(Cc3ccccc3Cl)c2)cn1
InChIInChI=1S/C23H21ClN6O2S/c1-32-22(31)20-8-4-2-6-16(20)12-29-14-18(10-25-29)27-23(33)28-19-11-26-30(15-19)13-17-7-3-5-9-21(17)24/h2-11,14-15H,12-13H2,1H3,(H2,27,28,33)
InChIKeyHDHLKQJNTKEHEH-UHFFFAOYSA-N
MW480.98 g/mol
LogP4.43
Rot. Bonds7

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

methyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate (PubChem CID 19344672) has the molecular formula C23H21ClN6O2S and a molecular weight of 480.98 g/mol. Its IUPAC name is methyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate
PubChem CID19344672
Molecular FormulaC23H21ClN6O2S
Molecular Weight480.98 g/mol
Exact Mass480.11
IUPAC Namemethyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1cc(NC(=S)Nc2cnn(Cc3ccccc3Cl)c2)cn1
InChIInChI=1S/C23H21ClN6O2S/c1-32-22(31)20-8-4-2-6-16(20)12-29-14-18(10-25-29)27-23(33)28-19-11-26-30(15-19)13-17-7-3-5-9-21(17)24/h2-11,14-15H,12-13H2,1H3,(H2,27,28,33)
InChIKeyHDHLKQJNTKEHEH-UHFFFAOYSA-N
XLogP4.43
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.98
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 2-[[4-[(2-chlorobenzoyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19402203
methyl 2-[[4-[(2,5-dichlorophenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344649
methyl 2-[[4-(naphthalen-1-ylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate
CID 19344638
methyl 2-[[4-[(2,5-dimethylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344659
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-ethylphenyl)thiourea
CID 19343147
methyl 2-[[4-[(2-ethoxyphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344655
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-methylbenzamide
CID 19397814
methyl 2-[[4-[[2-(4-chlorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoate
CID 19400604
methyl 2-[[4-[(5-chloro-2-methoxybenzoyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19402411
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19397065
propan-2-yl 4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate
CID 19344738
methyl 2-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19679406

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate (CID 19344672) is methyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1cc(NC(=S)Nc2cnn(Cc3ccccc3Cl)c2)cn1.
What is the InChIKey of methyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate?
The InChIKey is HDHLKQJNTKEHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2S/c1-32-22(31)20-8-4-2-6-16(20)12-29-14-18(10-25-29)27-23(33)28-19-11-26-30(15-19)13-17-7-3-5-9-21(17)24/h2-11,14-15H,12-13H2,1H3,(H2,27,28,33).
What are the key properties of methyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate?
methyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate has a molecular weight of 480.98 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19344672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).