1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea

C17H18BrClN6S — CID 19327201

IUPAC1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESCCn1ncc(Br)c1CNC(=S)Nc1ccn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H18BrClN6S/c1-2-25-15(14(18)9-21-25)10-20-17(26)22-16-7-8-24(23-16)11-12-3-5-13(19)6-4-12/h3-9H,2,10-11H2,1H3,(H2,20,22,23,26)
InChIKeyYBHOYRYZTPXKNT-UHFFFAOYSA-N
MW453.80 g/mol
LogP4.05
Rot. Bonds6

About 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea

1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19327201) has the molecular formula C17H18BrClN6S and a molecular weight of 453.80 g/mol. Its IUPAC name is 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID19327201
Molecular FormulaC17H18BrClN6S
Molecular Weight453.80 g/mol
Exact Mass452.02
IUPAC Name1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESCCn1ncc(Br)c1CNC(=S)Nc1ccn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H18BrClN6S/c1-2-25-15(14(18)9-21-25)10-20-17(26)22-16-7-8-24(23-16)11-12-3-5-13(19)6-4-12/h3-9H,2,10-11H2,1H3,(H2,20,22,23,26)
InChIKeyYBHOYRYZTPXKNT-UHFFFAOYSA-N
XLogP4.05
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.80
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea
CID 19324731
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19327034
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide
CID 19280663
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19327019
1-(1-benzylpyrazol-3-yl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395285
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19394989
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399326
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
CID 17374809
1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397308
1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19328757
1-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19393291
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397360

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea (CID 19327201) is 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea is CCn1ncc(Br)c1CNC(=S)Nc1ccn(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is YBHOYRYZTPXKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClN6S/c1-2-25-15(14(18)9-21-25)10-20-17(26)22-16-7-8-24(23-16)11-12-3-5-13(19)6-4-12/h3-9H,2,10-11H2,1H3,(H2,20,22,23,26).
What are the key properties of 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea?
1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 453.80 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19327201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).