propan-2-yl 4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate

C20H23ClN6O2S — CID 19344738

IUPACpropan-2-yl 4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=S)Nc2cnn(Cc3ccccc3Cl)c2)c(C(=O)OC(C)C)n1
InChIInChI=1S/C20H23ClN6O2S/c1-4-26-12-17(18(25-26)19(28)29-13(2)3)24-20(30)23-15-9-22-27(11-15)10-14-7-5-6-8-16(14)21/h5-9,11-13H,4,10H2,1-3H3,(H2,23,24,30)
InChIKeyOGGVWUJVXPTPHN-UHFFFAOYSA-N
MW446.96 g/mol
LogP4.18
Rot. Bonds7

About propan-2-yl 4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate

propan-2-yl 4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate (PubChem CID 19344738) has the molecular formula C20H23ClN6O2S and a molecular weight of 446.96 g/mol. Its IUPAC name is propan-2-yl 4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate
PubChem CID19344738
Molecular FormulaC20H23ClN6O2S
Molecular Weight446.96 g/mol
Exact Mass446.13
IUPAC Namepropan-2-yl 4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=S)Nc2cnn(Cc3ccccc3Cl)c2)c(C(=O)OC(C)C)n1
InChIInChI=1S/C20H23ClN6O2S/c1-4-26-12-17(18(25-26)19(28)29-13(2)3)24-20(30)23-15-9-22-27(11-15)10-14-7-5-6-8-16(14)21/h5-9,11-13H,4,10H2,1-3H3,(H2,23,24,30)
InChIKeyOGGVWUJVXPTPHN-UHFFFAOYSA-N
XLogP4.18
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344672
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-ethylphenyl)thiourea
CID 19343147
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea
CID 19571902
propan-2-yl 4-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404536
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445864
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea
CID 19415186
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19397065
methyl 2-[[4-[(2,5-dichlorophenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344649
methyl 2-[[4-[(2-chlorobenzoyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19402203
propan-2-yl 4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamothioylamino]-1-ethylpyrazole-3-carboxylate
CID 19344757
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-methylbenzamide
CID 19397814
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 19474860

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of propan-2-yl 4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate (CID 19344738) is propan-2-yl 4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for propan-2-yl 4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate is CCn1cc(NC(=S)Nc2cnn(Cc3ccccc3Cl)c2)c(C(=O)OC(C)C)n1.
What is the InChIKey of propan-2-yl 4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate?
The InChIKey is OGGVWUJVXPTPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O2S/c1-4-26-12-17(18(25-26)19(28)29-13(2)3)24-20(30)23-15-9-22-27(11-15)10-14-7-5-6-8-16(14)21/h5-9,11-13H,4,10H2,1-3H3,(H2,23,24,30).
What are the key properties of propan-2-yl 4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate?
propan-2-yl 4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate has a molecular weight of 446.96 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 19344738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).