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

C17H19FN6S — CID 19574660

IUPAC1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea
SMILESFc1ccc(Cn2cc(NC(=S)NCCCn3cccn3)cn2)cc1
InChIInChI=1S/C17H19FN6S/c18-15-5-3-14(4-6-15)12-24-13-16(11-21-24)22-17(25)19-7-1-9-23-10-2-8-20-23/h2-6,8,10-11,13H,1,7,9,12H2,(H2,19,22,25)
InChIKeyVUSAUYIRYKCNCS-UHFFFAOYSA-N
MW358.45 g/mol
LogP2.64
Rot. Bonds7

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

1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea (PubChem CID 19574660) has the molecular formula C17H19FN6S and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea
PubChem CID19574660
Molecular FormulaC17H19FN6S
Molecular Weight358.45 g/mol
Exact Mass358.14
IUPAC Name1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea
SMILESFc1ccc(Cn2cc(NC(=S)NCCCn3cccn3)cn2)cc1
InChIInChI=1S/C17H19FN6S/c18-15-5-3-14(4-6-15)12-24-13-16(11-21-24)22-17(25)19-7-1-9-23-10-2-8-20-23/h2-6,8,10-11,13H,1,7,9,12H2,(H2,19,22,25)
InChIKeyVUSAUYIRYKCNCS-UHFFFAOYSA-N
XLogP2.64
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342547
1-[3-(diethylamino)propyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342509
1-(3-chloro-4-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea
CID 19573275
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342399
1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19677176
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
CID 19445671
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 19676762
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-propan-2-ylthiourea
CID 19342544
1-cyclopropyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19677201
1-[3-(4-chloropyrazol-1-yl)propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19573183
1-(1-benzylpyrazol-4-yl)-3-(2-phenylethyl)thiourea
CID 19343087
[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamic acid
CID 69075469

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea?
The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea (CID 19574660) is 1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea.
What is the SMILES notation for 1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea?
The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea is Fc1ccc(Cn2cc(NC(=S)NCCCn3cccn3)cn2)cc1.
What is the InChIKey of 1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea?
The InChIKey is VUSAUYIRYKCNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6S/c18-15-5-3-14(4-6-15)12-24-13-16(11-21-24)22-17(25)19-7-1-9-23-10-2-8-20-23/h2-6,8,10-11,13H,1,7,9,12H2,(H2,19,22,25).
What are the key properties of 1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea?
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea has a molecular weight of 358.45 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea is sourced from PubChem (CID 19574660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).