1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea

C19H22ClFN6S — CID 19334102

IUPAC1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
SMILESCc1cc(C)n(CCCNC(=S)Nc2ccn(Cc3c(F)cccc3Cl)n2)n1
InChIInChI=1S/C19H22ClFN6S/c1-13-11-14(2)27(24-13)9-4-8-22-19(28)23-18-7-10-26(25-18)12-15-16(20)5-3-6-17(15)21/h3,5-7,10-11H,4,8-9,12H2,1-2H3,(H2,22,23,25,28)
InChIKeyUQEOTOBNIWSOLH-UHFFFAOYSA-N
MW420.95 g/mol
LogP3.91
Rot. Bonds7

About 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea

1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea (PubChem CID 19334102) has the molecular formula C19H22ClFN6S and a molecular weight of 420.95 g/mol. Its IUPAC name is 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
PubChem CID19334102
Molecular FormulaC19H22ClFN6S
Molecular Weight420.95 g/mol
Exact Mass420.13
IUPAC Name1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
SMILESCc1cc(C)n(CCCNC(=S)Nc2ccn(Cc3c(F)cccc3Cl)n2)n1
InChIInChI=1S/C19H22ClFN6S/c1-13-11-14(2)27(24-13)9-4-8-22-19(28)23-18-7-10-26(25-18)12-15-16(20)5-3-6-17(15)21/h3,5-7,10-11H,4,8-9,12H2,1-2H3,(H2,22,23,25,28)
InChIKeyUQEOTOBNIWSOLH-UHFFFAOYSA-N
XLogP3.91
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.95
LogP ≤ 53.91
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-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 19326894
1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395194
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 19525787
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401629
1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19573124
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea
CID 17374982
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-difluorophenyl)thiourea
CID 17300752
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19327019
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19395197
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401309
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 1247534
1-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19403366

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
The IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea (CID 19334102) is 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea is Cc1cc(C)n(CCCNC(=S)Nc2ccn(Cc3c(F)cccc3Cl)n2)n1.
What is the InChIKey of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
The InChIKey is UQEOTOBNIWSOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN6S/c1-13-11-14(2)27(24-13)9-4-8-22-19(28)23-18-7-10-26(25-18)12-15-16(20)5-3-6-17(15)21/h3,5-7,10-11H,4,8-9,12H2,1-2H3,(H2,22,23,25,28).
What are the key properties of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea has a molecular weight of 420.95 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea is sourced from PubChem (CID 19334102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).