1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-methoxypropyl)thiourea

C16H20ClFN4OS — CID 19405486

IUPAC1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)Nc1cc(C)n(Cc2ccc(F)cc2Cl)n1
InChIInChI=1S/C16H20ClFN4OS/c1-11-8-15(20-16(24)19-6-3-7-23-2)21-22(11)10-12-4-5-13(18)9-14(12)17/h4-5,8-9H,3,6-7,10H2,1-2H3,(H2,19,20,21,24)
InChIKeyCAGBPIJTRZCWTF-UHFFFAOYSA-N
MW370.88 g/mol
LogP3.36
Rot. Bonds7

About 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-methoxypropyl)thiourea

1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-methoxypropyl)thiourea (PubChem CID 19405486) has the molecular formula C16H20ClFN4OS and a molecular weight of 370.88 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-methoxypropyl)thiourea
PubChem CID19405486
Molecular FormulaC16H20ClFN4OS
Molecular Weight370.88 g/mol
Exact Mass370.10
IUPAC Name1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)Nc1cc(C)n(Cc2ccc(F)cc2Cl)n1
InChIInChI=1S/C16H20ClFN4OS/c1-11-8-15(20-16(24)19-6-3-7-23-2)21-22(11)10-12-4-5-13(18)9-14(12)17/h4-5,8-9H,3,6-7,10H2,1-2H3,(H2,19,20,21,24)
InChIKeyCAGBPIJTRZCWTF-UHFFFAOYSA-N
XLogP3.36
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19405476
1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
CID 19405479
1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19405540
1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea
CID 19405505
1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19405511
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide
CID 19345604
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19345682
1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea
CID 19344388
4-[(2-bromophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19345449
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 19345665
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19345599
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide
CID 19345522

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-methoxypropyl)thiourea (CID 19405486) is 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)Nc1cc(C)n(Cc2ccc(F)cc2Cl)n1.
What is the InChIKey of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-methoxypropyl)thiourea?
The InChIKey is CAGBPIJTRZCWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN4OS/c1-11-8-15(20-16(24)19-6-3-7-23-2)21-22(11)10-12-4-5-13(18)9-14(12)17/h4-5,8-9H,3,6-7,10H2,1-2H3,(H2,19,20,21,24).
What are the key properties of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-methoxypropyl)thiourea?
1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-methoxypropyl)thiourea has a molecular weight of 370.88 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 19405486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).