1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(4-bromopyrazol-1-yl)propyl]thiourea

C19H23BrN6S — CID 19334296

IUPAC1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(4-bromopyrazol-1-yl)propyl]thiourea
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=S)NCCCn1cc(Br)cn1
InChIInChI=1S/C19H23BrN6S/c1-14-18(15(2)26(24-14)12-16-7-4-3-5-8-16)23-19(27)21-9-6-10-25-13-17(20)11-22-25/h3-5,7-8,11,13H,6,9-10,12H2,1-2H3,(H2,21,23,27)
InChIKeyLICNHKLJHZYIMH-UHFFFAOYSA-N
MW447.41 g/mol
LogP3.88
Rot. Bonds7

About 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(4-bromopyrazol-1-yl)propyl]thiourea

1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(4-bromopyrazol-1-yl)propyl]thiourea (PubChem CID 19334296) has the molecular formula C19H23BrN6S and a molecular weight of 447.41 g/mol. Its IUPAC name is 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(4-bromopyrazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(4-bromopyrazol-1-yl)propyl]thiourea
PubChem CID19334296
Molecular FormulaC19H23BrN6S
Molecular Weight447.41 g/mol
Exact Mass446.09
IUPAC Name1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(4-bromopyrazol-1-yl)propyl]thiourea
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=S)NCCCn1cc(Br)cn1
InChIInChI=1S/C19H23BrN6S/c1-14-18(15(2)26(24-14)12-16-7-4-3-5-8-16)23-19(27)21-9-6-10-25-13-17(20)11-22-25/h3-5,7-8,11,13H,6,9-10,12H2,1-2H3,(H2,21,23,27)
InChIKeyLICNHKLJHZYIMH-UHFFFAOYSA-N
XLogP3.88
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.88
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-(4-chloropyrazol-1-yl)propyl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19573164
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea
CID 19445972
1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572989
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea
CID 4777534
1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19573129
1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea
CID 17269871
1-(1-benzylpyrazol-4-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342659
1-(1-benzylpyrazol-4-yl)-3-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19344628
1-(1-benzylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343545
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
CID 19334409
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 19324816
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea
CID 19342709

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(4-bromopyrazol-1-yl)propyl]thiourea?
The IUPAC name of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(4-bromopyrazol-1-yl)propyl]thiourea (CID 19334296) is 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(4-bromopyrazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(4-bromopyrazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(4-bromopyrazol-1-yl)propyl]thiourea is Cc1nn(Cc2ccccc2)c(C)c1NC(=S)NCCCn1cc(Br)cn1.
What is the InChIKey of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(4-bromopyrazol-1-yl)propyl]thiourea?
The InChIKey is LICNHKLJHZYIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN6S/c1-14-18(15(2)26(24-14)12-16-7-4-3-5-8-16)23-19(27)21-9-6-10-25-13-17(20)11-22-25/h3-5,7-8,11,13H,6,9-10,12H2,1-2H3,(H2,21,23,27).
What are the key properties of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(4-bromopyrazol-1-yl)propyl]thiourea?
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(4-bromopyrazol-1-yl)propyl]thiourea has a molecular weight of 447.41 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(4-bromopyrazol-1-yl)propyl]thiourea is sourced from PubChem (CID 19334296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).