1-[3-(4-chloropyrazol-1-yl)propyl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea

C20H25ClN6S — CID 19573164

IUPAC1-[3-(4-chloropyrazol-1-yl)propyl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
SMILESCc1ccccc1Cn1nc(C)c(NC(=S)NCCCn2cc(Cl)cn2)c1C
InChIInChI=1S/C20H25ClN6S/c1-14-7-4-5-8-17(14)12-27-16(3)19(15(2)25-27)24-20(28)22-9-6-10-26-13-18(21)11-23-26/h4-5,7-8,11,13H,6,9-10,12H2,1-3H3,(H2,22,24,28)
InChIKeyLIYKLMBKQDCZLT-UHFFFAOYSA-N
MW416.98 g/mol
LogP4.08
Rot. Bonds7

About 1-[3-(4-chloropyrazol-1-yl)propyl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea

1-[3-(4-chloropyrazol-1-yl)propyl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19573164) has the molecular formula C20H25ClN6S and a molecular weight of 416.98 g/mol. Its IUPAC name is 1-[3-(4-chloropyrazol-1-yl)propyl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-[3-(4-chloropyrazol-1-yl)propyl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
PubChem CID19573164
Molecular FormulaC20H25ClN6S
Molecular Weight416.98 g/mol
Exact Mass416.15
IUPAC Name1-[3-(4-chloropyrazol-1-yl)propyl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
SMILESCc1ccccc1Cn1nc(C)c(NC(=S)NCCCn2cc(Cl)cn2)c1C
InChIInChI=1S/C20H25ClN6S/c1-14-7-4-5-8-17(14)12-27-16(3)19(15(2)25-27)24-20(28)22-9-6-10-26-13-18(21)11-23-26/h4-5,7-8,11,13H,6,9-10,12H2,1-3H3,(H2,22,24,28)
InChIKeyLIYKLMBKQDCZLT-UHFFFAOYSA-N
XLogP4.08
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.98
LogP ≤ 54.08
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-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea
CID 4777534
1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572989
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(4-bromopyrazol-1-yl)propyl]thiourea
CID 19334296
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343971
1-(1-benzylpyrazol-4-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342659
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395136
1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19334156
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342635
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea
CID 19342405
1-benzyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342602
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)thiourea
CID 19583484
1-(tert-butylamino)-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 4777453

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloropyrazol-1-yl)propyl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-[3-(4-chloropyrazol-1-yl)propyl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea (CID 19573164) is 1-[3-(4-chloropyrazol-1-yl)propyl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-[3-(4-chloropyrazol-1-yl)propyl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-[3-(4-chloropyrazol-1-yl)propyl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea is Cc1ccccc1Cn1nc(C)c(NC(=S)NCCCn2cc(Cl)cn2)c1C.
What is the InChIKey of 1-[3-(4-chloropyrazol-1-yl)propyl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is LIYKLMBKQDCZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6S/c1-14-7-4-5-8-17(14)12-27-16(3)19(15(2)25-27)24-20(28)22-9-6-10-26-13-18(21)11-23-26/h4-5,7-8,11,13H,6,9-10,12H2,1-3H3,(H2,22,24,28).
What are the key properties of 1-[3-(4-chloropyrazol-1-yl)propyl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea?
1-[3-(4-chloropyrazol-1-yl)propyl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 416.98 g/mol, XLogP of 4.08, 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-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19573164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).