1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-imidazol-1-ylpropyl)urea

C17H16ClF3N6O — CID 21104986

IUPAC1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-imidazol-1-ylpropyl)urea
SMILESO=C(NCCCn1ccnc1)Nc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C17H16ClF3N6O/c18-12-2-4-13(5-3-12)27-15(17(19,20)21)14(10-24-27)25-16(28)23-6-1-8-26-9-7-22-11-26/h2-5,7,9-11H,1,6,8H2,(H2,23,25,28)
InChIKeyUHRPNYCLGYEYFX-UHFFFAOYSA-N
MW412.80 g/mol
LogP3.95
Rot. Bonds6

About 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-imidazol-1-ylpropyl)urea

1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-imidazol-1-ylpropyl)urea (PubChem CID 21104986) has the molecular formula C17H16ClF3N6O and a molecular weight of 412.80 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-imidazol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-imidazol-1-ylpropyl)urea
PubChem CID21104986
Molecular FormulaC17H16ClF3N6O
Molecular Weight412.80 g/mol
Exact Mass412.10
IUPAC Name1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-imidazol-1-ylpropyl)urea
SMILESO=C(NCCCn1ccnc1)Nc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C17H16ClF3N6O/c18-12-2-4-13(5-3-12)27-15(17(19,20)21)14(10-24-27)25-16(28)23-6-1-8-26-9-7-22-11-26/h2-5,7,9-11H,1,6,8H2,(H2,23,25,28)
InChIKeyUHRPNYCLGYEYFX-UHFFFAOYSA-N
XLogP3.95
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-imidazol-1-ylpropyl)urea?
The IUPAC name of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-imidazol-1-ylpropyl)urea (CID 21104986) is 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-imidazol-1-ylpropyl)urea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-imidazol-1-ylpropyl)urea?
The canonical SMILES for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-imidazol-1-ylpropyl)urea is O=C(NCCCn1ccnc1)Nc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-imidazol-1-ylpropyl)urea?
The InChIKey is UHRPNYCLGYEYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N6O/c18-12-2-4-13(5-3-12)27-15(17(19,20)21)14(10-24-27)25-16(28)23-6-1-8-26-9-7-22-11-26/h2-5,7,9-11H,1,6,8H2,(H2,23,25,28).
What are the key properties of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-imidazol-1-ylpropyl)urea?
1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-imidazol-1-ylpropyl)urea has a molecular weight of 412.80 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-imidazol-1-ylpropyl)urea is sourced from PubChem (CID 21104986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).