1-cyclopentyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea

C18H23FN4S — CID 2211968

IUPAC1-cyclopentyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=S)NC1CCCC1
InChIInChI=1S/C18H23FN4S/c1-12-17(21-18(24)20-16-5-3-4-6-16)13(2)23(22-12)11-14-7-9-15(19)10-8-14/h7-10,16H,3-6,11H2,1-2H3,(H2,20,21,24)
InChIKeyIKTKOSYJMBCPBZ-UHFFFAOYSA-N
MW346.48 g/mol
LogP3.92
Rot. Bonds4

About 1-cyclopentyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea

1-cyclopentyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (PubChem CID 2211968) has the molecular formula C18H23FN4S and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-cyclopentyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
PubChem CID2211968
Molecular FormulaC18H23FN4S
Molecular Weight346.48 g/mol
Exact Mass346.16
IUPAC Name1-cyclopentyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=S)NC1CCCC1
InChIInChI=1S/C18H23FN4S/c1-12-17(21-18(24)20-16-5-3-4-6-16)13(2)23(22-12)11-14-7-9-15(19)10-8-14/h7-10,16H,3-6,11H2,1-2H3,(H2,20,21,24)
InChIKeyIKTKOSYJMBCPBZ-UHFFFAOYSA-N
XLogP3.92
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-cyclopentylthiourea
CID 19677960
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]thiourea
CID 19677964
1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342478
1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea
CID 3970905
1-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342487
1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677119
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)thiourea
CID 19677121
1-(3-chloro-4-methylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677134
1-(2,5-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342464
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343810
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 19342457
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-sulfamoylphenyl)thiourea
CID 19677153

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The IUPAC name of 1-cyclopentyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (CID 2211968) is 1-cyclopentyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.
What is the SMILES notation for 1-cyclopentyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The canonical SMILES for 1-cyclopentyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=S)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The InChIKey is IKTKOSYJMBCPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4S/c1-12-17(21-18(24)20-16-5-3-4-6-16)13(2)23(22-12)11-14-7-9-15(19)10-8-14/h7-10,16H,3-6,11H2,1-2H3,(H2,20,21,24).
What are the key properties of 1-cyclopentyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
1-cyclopentyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea has a molecular weight of 346.48 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is sourced from PubChem (CID 2211968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).