1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-(2-fluorophenyl)thiourea

C16H16FN5OS — CID 57422317

IUPAC1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-(2-fluorophenyl)thiourea
SMILESCc1noc(C)c1Cn1cc(NC(=S)Nc2ccccc2F)cn1
InChIInChI=1S/C16H16FN5OS/c1-10-13(11(2)23-21-10)9-22-8-12(7-18-22)19-16(24)20-15-6-4-3-5-14(15)17/h3-8H,9H2,1-2H3,(H2,19,20,24)
InChIKeyBBWRBNNWSBANPE-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.48
Rot. Bonds4

About 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-(2-fluorophenyl)thiourea

1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-(2-fluorophenyl)thiourea (PubChem CID 57422317) has the molecular formula C16H16FN5OS and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-(2-fluorophenyl)thiourea
PubChem CID57422317
Molecular FormulaC16H16FN5OS
Molecular Weight345.40 g/mol
Exact Mass345.11
IUPAC Name1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-(2-fluorophenyl)thiourea
SMILESCc1noc(C)c1Cn1cc(NC(=S)Nc2ccccc2F)cn1
InChIInChI=1S/C16H16FN5OS/c1-10-13(11(2)23-21-10)9-22-8-12(7-18-22)19-16(24)20-15-6-4-3-5-14(15)17/h3-8H,9H2,1-2H3,(H2,19,20,24)
InChIKeyBBWRBNNWSBANPE-UHFFFAOYSA-N
XLogP3.48
TPSA67.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-phenylacetamide
CID 57422266
1-benzyl-3-(1-((3,5-dimethylisoxazol-4-yl)methyl)-1H-pyrazol-4-yl)urea
CID 57422420
3-(1-((3,5-dimethylisoxazol-4-yl)methyl)-1H-pyrazol-4-yl)-1-(2-fluorobenzyl)imidazolidine-2,4-dione
CID 57422443
1-benzyl-3-(1-((3,5-dimethylisoxazol-4-yl)methyl)-1H-pyrazol-4-yl)imidazolidin-2-one
CID 57422491
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-phenylpropanamide
CID 57944900
1-benzyl-3-(1-((3,5-dimethylisoxazol-4-yl)methyl)-1H-pyrazol-4-yl)imidazolidine-2,4-dione
CID 57944953
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-4-phenylbutanamide
CID 57944991
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]benzamide
CID 57422275
1-Benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]imidazolidine-2,4,5-trione
CID 57944981
N-(1-((3,5-dimethylisoxazol-4-yl)methyl)-1H-pyrazol-4-yl)-2-phenylpropanamide
CID 25206165
(5S)-1-benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5-methylimidazolidine-2,4-dione
CID 53373636
(5R)-1-benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5-methylimidazolidine-2,4-dione
CID 53373844

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-(2-fluorophenyl)thiourea (CID 57422317) is 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-(2-fluorophenyl)thiourea is Cc1noc(C)c1Cn1cc(NC(=S)Nc2ccccc2F)cn1.
What is the InChIKey of 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-(2-fluorophenyl)thiourea?
The InChIKey is BBWRBNNWSBANPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5OS/c1-10-13(11(2)23-21-10)9-22-8-12(7-18-22)19-16(24)20-15-6-4-3-5-14(15)17/h3-8H,9H2,1-2H3,(H2,19,20,24).
What are the key properties of 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-(2-fluorophenyl)thiourea?
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-(2-fluorophenyl)thiourea has a molecular weight of 345.40 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 57422317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).