1-(3-chloro-5-fluorophenyl)-2-[3-(4-chlorophenyl)oxiran-2-yl]-3-[5-(difluoromethyl)-1H-pyrazol-3-yl]guanidine

C19H14Cl2F3N5O — CID 123482650

IUPAC1-(3-chloro-5-fluorophenyl)-2-[3-(4-chlorophenyl)oxiran-2-yl]-3-[5-(difluoromethyl)-1H-pyrazol-3-yl]guanidine
SMILESFc1cc(Cl)cc(NC(=NC2OC2c2ccc(Cl)cc2)Nc2cc(C(F)F)[nH]n2)c1
InChIInChI=1S/C19H14Cl2F3N5O/c20-10-3-1-9(2-4-10)16-18(30-16)27-19(25-13-6-11(21)5-12(22)7-13)26-15-8-14(17(23)24)28-29-15/h1-8,16-18H,(H3,25,26,27,28,29)
InChIKeyNWUKSAATRLNUNC-UHFFFAOYSA-N
MW456.26 g/mol
LogP5.77
Rot. Bonds5

About 1-(3-chloro-5-fluorophenyl)-2-[3-(4-chlorophenyl)oxiran-2-yl]-3-[5-(difluoromethyl)-1H-pyrazol-3-yl]guanidine

1-(3-chloro-5-fluorophenyl)-2-[3-(4-chlorophenyl)oxiran-2-yl]-3-[5-(difluoromethyl)-1H-pyrazol-3-yl]guanidine (PubChem CID 123482650) has the molecular formula C19H14Cl2F3N5O and a molecular weight of 456.26 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)-2-[3-(4-chlorophenyl)oxiran-2-yl]-3-[5-(difluoromethyl)-1H-pyrazol-3-yl]guanidine.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenyl)-2-[3-(4-chlorophenyl)oxiran-2-yl]-3-[5-(difluoromethyl)-1H-pyrazol-3-yl]guanidine
PubChem CID123482650
Molecular FormulaC19H14Cl2F3N5O
Molecular Weight456.26 g/mol
Exact Mass455.05
IUPAC Name1-(3-chloro-5-fluorophenyl)-2-[3-(4-chlorophenyl)oxiran-2-yl]-3-[5-(difluoromethyl)-1H-pyrazol-3-yl]guanidine
SMILESFc1cc(Cl)cc(NC(=NC2OC2c2ccc(Cl)cc2)Nc2cc(C(F)F)[nH]n2)c1
InChIInChI=1S/C19H14Cl2F3N5O/c20-10-3-1-9(2-4-10)16-18(30-16)27-19(25-13-6-11(21)5-12(22)7-13)26-15-8-14(17(23)24)28-29-15/h1-8,16-18H,(H3,25,26,27,28,29)
InChIKeyNWUKSAATRLNUNC-UHFFFAOYSA-N
XLogP5.77
TPSA77.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.26
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenyl)-2-[3-(4-chlorophenyl)oxiran-2-yl]-3-[5-(difluoromethyl)-1H-pyrazol-3-yl]guanidine?
The IUPAC name of 1-(3-chloro-5-fluorophenyl)-2-[3-(4-chlorophenyl)oxiran-2-yl]-3-[5-(difluoromethyl)-1H-pyrazol-3-yl]guanidine (CID 123482650) is 1-(3-chloro-5-fluorophenyl)-2-[3-(4-chlorophenyl)oxiran-2-yl]-3-[5-(difluoromethyl)-1H-pyrazol-3-yl]guanidine.
What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)-2-[3-(4-chlorophenyl)oxiran-2-yl]-3-[5-(difluoromethyl)-1H-pyrazol-3-yl]guanidine?
The canonical SMILES for 1-(3-chloro-5-fluorophenyl)-2-[3-(4-chlorophenyl)oxiran-2-yl]-3-[5-(difluoromethyl)-1H-pyrazol-3-yl]guanidine is Fc1cc(Cl)cc(NC(=NC2OC2c2ccc(Cl)cc2)Nc2cc(C(F)F)[nH]n2)c1.
What is the InChIKey of 1-(3-chloro-5-fluorophenyl)-2-[3-(4-chlorophenyl)oxiran-2-yl]-3-[5-(difluoromethyl)-1H-pyrazol-3-yl]guanidine?
The InChIKey is NWUKSAATRLNUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3N5O/c20-10-3-1-9(2-4-10)16-18(30-16)27-19(25-13-6-11(21)5-12(22)7-13)26-15-8-14(17(23)24)28-29-15/h1-8,16-18H,(H3,25,26,27,28,29).
What are the key properties of 1-(3-chloro-5-fluorophenyl)-2-[3-(4-chlorophenyl)oxiran-2-yl]-3-[5-(difluoromethyl)-1H-pyrazol-3-yl]guanidine?
1-(3-chloro-5-fluorophenyl)-2-[3-(4-chlorophenyl)oxiran-2-yl]-3-[5-(difluoromethyl)-1H-pyrazol-3-yl]guanidine has a molecular weight of 456.26 g/mol, XLogP of 5.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluorophenyl)-2-[3-(4-chlorophenyl)oxiran-2-yl]-3-[5-(difluoromethyl)-1H-pyrazol-3-yl]guanidine is sourced from PubChem (CID 123482650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).