1-[(2-ethylpyrazol-3-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea

C17H19FN6S — CID 4777293

IUPAC1-[(2-ethylpyrazol-3-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESCCn1nccc1CNC(=S)Nc1cnn(Cc2ccccc2F)c1
InChIInChI=1S/C17H19FN6S/c1-2-24-15(7-8-20-24)10-19-17(25)22-14-9-21-23(12-14)11-13-5-3-4-6-16(13)18/h3-9,12H,2,10-11H2,1H3,(H2,19,22,25)
InChIKeyWNCSXINRQFUFMF-UHFFFAOYSA-N
MW358.45 g/mol
LogP2.77
Rot. Bonds6

About 1-[(2-ethylpyrazol-3-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea

1-[(2-ethylpyrazol-3-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 4777293) has the molecular formula C17H19FN6S and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-[(2-ethylpyrazol-3-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-[(2-ethylpyrazol-3-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea
PubChem CID4777293
Molecular FormulaC17H19FN6S
Molecular Weight358.45 g/mol
Exact Mass358.14
IUPAC Name1-[(2-ethylpyrazol-3-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESCCn1nccc1CNC(=S)Nc1cnn(Cc2ccccc2F)c1
InChIInChI=1S/C17H19FN6S/c1-2-24-15(7-8-20-24)10-19-17(25)22-14-9-21-23(12-14)11-13-5-3-4-6-16(13)18/h3-9,12H,2,10-11H2,1H3,(H2,19,22,25)
InChIKeyWNCSXINRQFUFMF-UHFFFAOYSA-N
XLogP2.77
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.77
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

1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 19343270
1-butan-2-yl-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343281
1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-propan-2-ylthiourea
CID 17378592
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
CID 19343206
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]butanamide
CID 19399998
1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19403440
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea
CID 19415186
1-(3,4-dichlorophenyl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea
CID 19326949
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea
CID 19571902
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19324958
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19344215
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea
CID 19325091

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethylpyrazol-3-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-[(2-ethylpyrazol-3-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea (CID 4777293) is 1-[(2-ethylpyrazol-3-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-[(2-ethylpyrazol-3-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-[(2-ethylpyrazol-3-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea is CCn1nccc1CNC(=S)Nc1cnn(Cc2ccccc2F)c1.
What is the InChIKey of 1-[(2-ethylpyrazol-3-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is WNCSXINRQFUFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6S/c1-2-24-15(7-8-20-24)10-19-17(25)22-14-9-21-23(12-14)11-13-5-3-4-6-16(13)18/h3-9,12H,2,10-11H2,1H3,(H2,19,22,25).
What are the key properties of 1-[(2-ethylpyrazol-3-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
1-[(2-ethylpyrazol-3-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 358.45 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethylpyrazol-3-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 4777293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).