2-[(4-cyanooxan-3-yl)methylidene]-5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide

C20H22F2N5O3+ — CID 137151260

IUPAC2-[(4-cyanooxan-3-yl)methylidene]-5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide
SMILESCC(O)(c1ccc(/N=C2\N[N+](=CC3COCCC3C#N)C=C2C(N)=O)cc1)C(F)F
InChIInChI=1S/C20H21F2N5O3/c1-20(29,19(21)22)14-2-4-15(5-3-14)25-18-16(17(24)28)10-27(26-18)9-13-11-30-7-6-12(13)8-23/h2-5,9-10,12-13,19,29H,6-7,11H2,1H3,(H2-,24,25,26,28)/p+1
InChIKeyMKPYPDJPFBRIJA-UHFFFAOYSA-O
MW418.42 g/mol
LogP1.34
Rot. Bonds5

About 2-[(4-cyanooxan-3-yl)methylidene]-5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide

2-[(4-cyanooxan-3-yl)methylidene]-5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide (PubChem CID 137151260) has the molecular formula C20H22F2N5O3+ and a molecular weight of 418.42 g/mol. Its IUPAC name is 2-[(4-cyanooxan-3-yl)methylidene]-5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide.

Molecular Properties

Compound Name2-[(4-cyanooxan-3-yl)methylidene]-5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide
PubChem CID137151260
Molecular FormulaC20H22F2N5O3+
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC Name2-[(4-cyanooxan-3-yl)methylidene]-5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide
SMILESCC(O)(c1ccc(/N=C2\N[N+](=CC3COCCC3C#N)C=C2C(N)=O)cc1)C(F)F
InChIInChI=1S/C20H21F2N5O3/c1-20(29,19(21)22)14-2-4-15(5-3-14)25-18-16(17(24)28)10-27(26-18)9-13-11-30-7-6-12(13)8-23/h2-5,9-10,12-13,19,29H,6-7,11H2,1H3,(H2-,24,25,26,28)/p+1
InChIKeyMKPYPDJPFBRIJA-UHFFFAOYSA-O
XLogP1.34
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanooxan-3-yl)methylidene]-5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide?
The IUPAC name of 2-[(4-cyanooxan-3-yl)methylidene]-5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide (CID 137151260) is 2-[(4-cyanooxan-3-yl)methylidene]-5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide.
What is the SMILES notation for 2-[(4-cyanooxan-3-yl)methylidene]-5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide?
The canonical SMILES for 2-[(4-cyanooxan-3-yl)methylidene]-5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide is CC(O)(c1ccc(/N=C2\N[N+](=CC3COCCC3C#N)C=C2C(N)=O)cc1)C(F)F.
What is the InChIKey of 2-[(4-cyanooxan-3-yl)methylidene]-5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide?
The InChIKey is MKPYPDJPFBRIJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21F2N5O3/c1-20(29,19(21)22)14-2-4-15(5-3-14)25-18-16(17(24)28)10-27(26-18)9-13-11-30-7-6-12(13)8-23/h2-5,9-10,12-13,19,29H,6-7,11H2,1H3,(H2-,24,25,26,28)/p+1.
What are the key properties of 2-[(4-cyanooxan-3-yl)methylidene]-5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide?
2-[(4-cyanooxan-3-yl)methylidene]-5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide has a molecular weight of 418.42 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanooxan-3-yl)methylidene]-5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide is sourced from PubChem (CID 137151260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).