2-[4-(diethylamino)phenyl]-N'-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]ethanimidamide

C22H25F2N5 — CID 151448408

IUPAC2-[4-(diethylamino)phenyl]-N'-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]ethanimidamide
SMILESCCN(CC)c1ccc(C/C(N)=N/c2ccn(Cc3ccc(F)c(F)c3)n2)cc1
InChIInChI=1S/C22H25F2N5/c1-3-28(4-2)18-8-5-16(6-9-18)14-21(25)26-22-11-12-29(27-22)15-17-7-10-19(23)20(24)13-17/h5-13H,3-4,14-15H2,1-2H3,(H2,25,26,27)
InChIKeyPFZDRFXLBBHFBU-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.29
Rot. Bonds8

About 2-[4-(diethylamino)phenyl]-N'-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]ethanimidamide

2-[4-(diethylamino)phenyl]-N'-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]ethanimidamide (PubChem CID 151448408) has the molecular formula C22H25F2N5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-[4-(diethylamino)phenyl]-N'-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]ethanimidamide.

Molecular Properties

Compound Name2-[4-(diethylamino)phenyl]-N'-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]ethanimidamide
PubChem CID151448408
Molecular FormulaC22H25F2N5
Molecular Weight397.47 g/mol
Exact Mass397.21
IUPAC Name2-[4-(diethylamino)phenyl]-N'-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]ethanimidamide
SMILESCCN(CC)c1ccc(C/C(N)=N/c2ccn(Cc3ccc(F)c(F)c3)n2)cc1
InChIInChI=1S/C22H25F2N5/c1-3-28(4-2)18-8-5-16(6-9-18)14-21(25)26-22-11-12-29(27-22)15-17-7-10-19(23)20(24)13-17/h5-13H,3-4,14-15H2,1-2H3,(H2,25,26,27)
InChIKeyPFZDRFXLBBHFBU-UHFFFAOYSA-N
XLogP4.29
TPSA59.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)phenyl]-N'-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]ethanimidamide?
The IUPAC name of 2-[4-(diethylamino)phenyl]-N'-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]ethanimidamide (CID 151448408) is 2-[4-(diethylamino)phenyl]-N'-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]ethanimidamide.
What is the SMILES notation for 2-[4-(diethylamino)phenyl]-N'-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]ethanimidamide?
The canonical SMILES for 2-[4-(diethylamino)phenyl]-N'-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]ethanimidamide is CCN(CC)c1ccc(C/C(N)=N/c2ccn(Cc3ccc(F)c(F)c3)n2)cc1.
What is the InChIKey of 2-[4-(diethylamino)phenyl]-N'-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]ethanimidamide?
The InChIKey is PFZDRFXLBBHFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5/c1-3-28(4-2)18-8-5-16(6-9-18)14-21(25)26-22-11-12-29(27-22)15-17-7-10-19(23)20(24)13-17/h5-13H,3-4,14-15H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-[4-(diethylamino)phenyl]-N'-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]ethanimidamide?
2-[4-(diethylamino)phenyl]-N'-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]ethanimidamide has a molecular weight of 397.47 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)phenyl]-N'-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]ethanimidamide is sourced from PubChem (CID 151448408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).