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

C17H18BrClN6S — CID 19334273

IUPAC1-[3-(4-bromopyrazol-1-yl)propyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESS=C(NCCCn1cc(Br)cn1)Nc1cnn(Cc2cccc(Cl)c2)c1
InChIInChI=1S/C17H18BrClN6S/c18-14-8-21-24(11-14)6-2-5-20-17(26)23-16-9-22-25(12-16)10-13-3-1-4-15(19)7-13/h1,3-4,7-9,11-12H,2,5-6,10H2,(H2,20,23,26)
InChIKeyCCUPSQMAWDMNDA-UHFFFAOYSA-N
MW453.80 g/mol
LogP3.92
Rot. Bonds7

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

1-[3-(4-bromopyrazol-1-yl)propyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19334273) has the molecular formula C17H18BrClN6S and a molecular weight of 453.80 g/mol. Its IUPAC name is 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-[3-(4-bromopyrazol-1-yl)propyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
PubChem CID19334273
Molecular FormulaC17H18BrClN6S
Molecular Weight453.80 g/mol
Exact Mass452.02
IUPAC Name1-[3-(4-bromopyrazol-1-yl)propyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESS=C(NCCCn1cc(Br)cn1)Nc1cnn(Cc2cccc(Cl)c2)c1
InChIInChI=1S/C17H18BrClN6S/c18-14-8-21-24(11-14)6-2-5-20-17(26)23-16-9-22-25(12-16)10-13-3-1-4-15(19)7-13/h1,3-4,7-9,11-12H,2,5-6,10H2,(H2,20,23,26)
InChIKeyCCUPSQMAWDMNDA-UHFFFAOYSA-N
XLogP3.92
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.80
LogP ≤ 53.92
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-chlorophenyl)-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344144
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-ethylthiourea
CID 19344162
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343051
1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea
CID 17269871
1-[3-(4-chloropyrazol-1-yl)propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19573183
1-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572965
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylthiourea
CID 19344135
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343653
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea
CID 19344804
1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19403280
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19399454
1-(1-benzylpyrazol-4-yl)-3-(2-phenylethyl)thiourea
CID 19343087

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea (CID 19334273) is 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea is S=C(NCCCn1cc(Br)cn1)Nc1cnn(Cc2cccc(Cl)c2)c1.
What is the InChIKey of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is CCUPSQMAWDMNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClN6S/c18-14-8-21-24(11-14)6-2-5-20-17(26)23-16-9-22-25(12-16)10-13-3-1-4-15(19)7-13/h1,3-4,7-9,11-12H,2,5-6,10H2,(H2,20,23,26).
What are the key properties of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea?
1-[3-(4-bromopyrazol-1-yl)propyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 453.80 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19334273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).