1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea

C20H29ClFN5S — CID 19344388

IUPAC1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea
SMILESCCN(CC)CCCNC(=S)Nc1c(C)nn(Cc2ccc(F)cc2Cl)c1C
InChIInChI=1S/C20H29ClFN5S/c1-5-26(6-2)11-7-10-23-20(28)24-19-14(3)25-27(15(19)4)13-16-8-9-17(22)12-18(16)21/h8-9,12H,5-7,10-11,13H2,1-4H3,(H2,23,24,28)
InChIKeyCGKFZNJFWSCTRK-UHFFFAOYSA-N
MW426.01 g/mol
LogP4.36
Rot. Bonds9

About 1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea

1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea (PubChem CID 19344388) has the molecular formula C20H29ClFN5S and a molecular weight of 426.01 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea
PubChem CID19344388
Molecular FormulaC20H29ClFN5S
Molecular Weight426.01 g/mol
Exact Mass425.18
IUPAC Name1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea
SMILESCCN(CC)CCCNC(=S)Nc1c(C)nn(Cc2ccc(F)cc2Cl)c1C
InChIInChI=1S/C20H29ClFN5S/c1-5-26(6-2)11-7-10-23-20(28)24-19-14(3)25-27(15(19)4)13-16-8-9-17(22)12-18(16)21/h8-9,12H,5-7,10-11,13H2,1-4H3,(H2,23,24,28)
InChIKeyCGKFZNJFWSCTRK-UHFFFAOYSA-N
XLogP4.36
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.01
LogP ≤ 54.36
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-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea
CID 19344384
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea
CID 19343950
1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
CID 19344440
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-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343971
1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342568
1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572989
1-(3-chloro-4-methylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677134
1-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342487
1-(5-chloro-2-methylphenyl)-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677808
1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19573129
1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
CID 17183630

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea?
The IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea (CID 19344388) is 1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea.
What is the SMILES notation for 1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea?
The canonical SMILES for 1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea is CCN(CC)CCCNC(=S)Nc1c(C)nn(Cc2ccc(F)cc2Cl)c1C.
What is the InChIKey of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea?
The InChIKey is CGKFZNJFWSCTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClFN5S/c1-5-26(6-2)11-7-10-23-20(28)24-19-14(3)25-27(15(19)4)13-16-8-9-17(22)12-18(16)21/h8-9,12H,5-7,10-11,13H2,1-4H3,(H2,23,24,28).
What are the key properties of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea?
1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea has a molecular weight of 426.01 g/mol, XLogP of 4.36, 9 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]-3,5-dimethylpyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea is sourced from PubChem (CID 19344388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).