1-[3-(4-chloropyrazol-1-yl)propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea

C18H21ClN6S — CID 19573183

IUPAC1-[3-(4-chloropyrazol-1-yl)propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
SMILESCc1ccc(Cn2cc(NC(=S)NCCCn3cc(Cl)cn3)cn2)cc1
InChIInChI=1S/C18H21ClN6S/c1-14-3-5-15(6-4-14)11-25-13-17(10-22-25)23-18(26)20-7-2-8-24-12-16(19)9-21-24/h3-6,9-10,12-13H,2,7-8,11H2,1H3,(H2,20,23,26)
InChIKeyLUEQSIKODPYBSQ-UHFFFAOYSA-N
MW388.93 g/mol
LogP3.47
Rot. Bonds7

About 1-[3-(4-chloropyrazol-1-yl)propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea

1-[3-(4-chloropyrazol-1-yl)propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19573183) has the molecular formula C18H21ClN6S and a molecular weight of 388.93 g/mol. Its IUPAC name is 1-[3-(4-chloropyrazol-1-yl)propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-[3-(4-chloropyrazol-1-yl)propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
PubChem CID19573183
Molecular FormulaC18H21ClN6S
Molecular Weight388.93 g/mol
Exact Mass388.12
IUPAC Name1-[3-(4-chloropyrazol-1-yl)propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
SMILESCc1ccc(Cn2cc(NC(=S)NCCCn3cc(Cl)cn3)cn2)cc1
InChIInChI=1S/C18H21ClN6S/c1-14-3-5-15(6-4-14)11-25-13-17(10-22-25)23-18(26)20-7-2-8-24-12-16(19)9-21-24/h3-6,9-10,12-13H,2,7-8,11H2,1H3,(H2,20,23,26)
InChIKeyLUEQSIKODPYBSQ-UHFFFAOYSA-N
XLogP3.47
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.93
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea
CID 19326745
1-[1-(ethoxymethyl)pyrazol-4-yl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19445967
1-[(4-chlorophenyl)methyl]-3-[3-(4-chloropyrazol-1-yl)propyl]thiourea
CID 17298156
1-[3-(4-bromopyrazol-1-yl)propyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19334273
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
CID 19342398
1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401636
1-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572965
1-[3-(4-chloropyrazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea
CID 17284015
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(3,4-dimethylphenyl)thiourea
CID 19676742
1-(3,4-dichlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572992
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea
CID 19574660
1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19403631

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloropyrazol-1-yl)propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-[3-(4-chloropyrazol-1-yl)propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea (CID 19573183) is 1-[3-(4-chloropyrazol-1-yl)propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-[3-(4-chloropyrazol-1-yl)propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-[3-(4-chloropyrazol-1-yl)propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea is Cc1ccc(Cn2cc(NC(=S)NCCCn3cc(Cl)cn3)cn2)cc1.
What is the InChIKey of 1-[3-(4-chloropyrazol-1-yl)propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is LUEQSIKODPYBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6S/c1-14-3-5-15(6-4-14)11-25-13-17(10-22-25)23-18(26)20-7-2-8-24-12-16(19)9-21-24/h3-6,9-10,12-13H,2,7-8,11H2,1H3,(H2,20,23,26).
What are the key properties of 1-[3-(4-chloropyrazol-1-yl)propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea?
1-[3-(4-chloropyrazol-1-yl)propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 388.93 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloropyrazol-1-yl)propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19573183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).