1-(1-benzylpyrazol-3-yl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea

C21H19ClN6S — CID 19395285

IUPAC1-(1-benzylpyrazol-3-yl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESS=C(Nc1ccn(Cc2ccccc2)n1)Nc1ccn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H19ClN6S/c22-18-8-6-17(7-9-18)15-28-13-11-20(26-28)24-21(29)23-19-10-12-27(25-19)14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H2,23,24,25,26,29)
InChIKeyMUBOMSFSWAMZMQ-UHFFFAOYSA-N
MW422.95 g/mol
LogP4.64
Rot. Bonds6

About 1-(1-benzylpyrazol-3-yl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea

1-(1-benzylpyrazol-3-yl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19395285) has the molecular formula C21H19ClN6S and a molecular weight of 422.95 g/mol. Its IUPAC name is 1-(1-benzylpyrazol-3-yl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(1-benzylpyrazol-3-yl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID19395285
Molecular FormulaC21H19ClN6S
Molecular Weight422.95 g/mol
Exact Mass422.11
IUPAC Name1-(1-benzylpyrazol-3-yl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESS=C(Nc1ccn(Cc2ccccc2)n1)Nc1ccn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H19ClN6S/c22-18-8-6-17(7-9-18)15-28-13-11-20(26-28)24-21(29)23-19-10-12-27(25-19)14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H2,23,24,25,26,29)
InChIKeyMUBOMSFSWAMZMQ-UHFFFAOYSA-N
XLogP4.64
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.95
LogP ≤ 54.64
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-(2-phenylethyl)thiourea
CID 17374809
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399326
1-(3-chlorophenyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 17383740
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397360
1-(1-benzylpyrazol-3-yl)-3-(4-fluorophenyl)thiourea
CID 17284114
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-phenylpropanamide
CID 19283649
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401518
1-(1-benzylpyrazol-3-yl)-3-(2-ethylphenyl)thiourea
CID 17268305
1-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
CID 17298831
(Z)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-diphenylprop-2-enamide
CID 19283657
1-(2,4-dichlorophenyl)-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399335
1-(1-benzylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397386

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrazol-3-yl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-(1-benzylpyrazol-3-yl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea (CID 19395285) is 1-(1-benzylpyrazol-3-yl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-(1-benzylpyrazol-3-yl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-(1-benzylpyrazol-3-yl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea is S=C(Nc1ccn(Cc2ccccc2)n1)Nc1ccn(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(1-benzylpyrazol-3-yl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is MUBOMSFSWAMZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6S/c22-18-8-6-17(7-9-18)15-28-13-11-20(26-28)24-21(29)23-19-10-12-27(25-19)14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H2,23,24,25,26,29).
What are the key properties of 1-(1-benzylpyrazol-3-yl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea?
1-(1-benzylpyrazol-3-yl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 422.95 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrazol-3-yl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19395285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).