3-[(2,6-difluoro-3-methylphenyl)methylimino]-N'-[5-[1-(3-methylpyrazol-1-yl)ethyl]-1H-pyrazol-3-yl]propanimidamide

C20H23F2N7 — CID 90718652

IUPAC3-[(2,6-difluoro-3-methylphenyl)methylimino]-N'-[5-[1-(3-methylpyrazol-1-yl)ethyl]-1H-pyrazol-3-yl]propanimidamide
SMILESCc1ccn(C(C)c2cc(/N=C(\N)C/C=N/Cc3c(F)ccc(C)c3F)n[nH]2)n1
InChIInChI=1S/C20H23F2N7/c1-12-4-5-16(21)15(20(12)22)11-24-8-6-18(23)25-19-10-17(26-27-19)14(3)29-9-7-13(2)28-29/h4-5,7-10,14H,6,11H2,1-3H3,(H3,23,25,26,27)/b24-8+
InChIKeyKNEYDNCCOSRZKV-KTZMUZOWSA-N
MW399.45 g/mol
LogP3.76
Rot. Bonds7

About 3-[(2,6-difluoro-3-methylphenyl)methylimino]-N'-[5-[1-(3-methylpyrazol-1-yl)ethyl]-1H-pyrazol-3-yl]propanimidamide

3-[(2,6-difluoro-3-methylphenyl)methylimino]-N'-[5-[1-(3-methylpyrazol-1-yl)ethyl]-1H-pyrazol-3-yl]propanimidamide (PubChem CID 90718652) has the molecular formula C20H23F2N7 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-[(2,6-difluoro-3-methylphenyl)methylimino]-N'-[5-[1-(3-methylpyrazol-1-yl)ethyl]-1H-pyrazol-3-yl]propanimidamide.

Molecular Properties

Compound Name3-[(2,6-difluoro-3-methylphenyl)methylimino]-N'-[5-[1-(3-methylpyrazol-1-yl)ethyl]-1H-pyrazol-3-yl]propanimidamide
PubChem CID90718652
Molecular FormulaC20H23F2N7
Molecular Weight399.45 g/mol
Exact Mass399.20
IUPAC Name3-[(2,6-difluoro-3-methylphenyl)methylimino]-N'-[5-[1-(3-methylpyrazol-1-yl)ethyl]-1H-pyrazol-3-yl]propanimidamide
SMILESCc1ccn(C(C)c2cc(/N=C(\N)C/C=N/Cc3c(F)ccc(C)c3F)n[nH]2)n1
InChIInChI=1S/C20H23F2N7/c1-12-4-5-16(21)15(20(12)22)11-24-8-6-18(23)25-19-10-17(26-27-19)14(3)29-9-7-13(2)28-29/h4-5,7-10,14H,6,11H2,1-3H3,(H3,23,25,26,27)/b24-8+
InChIKeyKNEYDNCCOSRZKV-KTZMUZOWSA-N
XLogP3.76
TPSA97.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 3-[(2,6-difluoro-3-methylphenyl)methylimino]-N'-[5-[1-(3-methylpyrazol-1-yl)ethyl]-1H-pyrazol-3-yl]propanimidamide?
The IUPAC name of 3-[(2,6-difluoro-3-methylphenyl)methylimino]-N'-[5-[1-(3-methylpyrazol-1-yl)ethyl]-1H-pyrazol-3-yl]propanimidamide (CID 90718652) is 3-[(2,6-difluoro-3-methylphenyl)methylimino]-N'-[5-[1-(3-methylpyrazol-1-yl)ethyl]-1H-pyrazol-3-yl]propanimidamide.
What is the SMILES notation for 3-[(2,6-difluoro-3-methylphenyl)methylimino]-N'-[5-[1-(3-methylpyrazol-1-yl)ethyl]-1H-pyrazol-3-yl]propanimidamide?
The canonical SMILES for 3-[(2,6-difluoro-3-methylphenyl)methylimino]-N'-[5-[1-(3-methylpyrazol-1-yl)ethyl]-1H-pyrazol-3-yl]propanimidamide is Cc1ccn(C(C)c2cc(/N=C(\N)C/C=N/Cc3c(F)ccc(C)c3F)n[nH]2)n1.
What is the InChIKey of 3-[(2,6-difluoro-3-methylphenyl)methylimino]-N'-[5-[1-(3-methylpyrazol-1-yl)ethyl]-1H-pyrazol-3-yl]propanimidamide?
The InChIKey is KNEYDNCCOSRZKV-KTZMUZOWSA-N. The full InChI is InChI=1S/C20H23F2N7/c1-12-4-5-16(21)15(20(12)22)11-24-8-6-18(23)25-19-10-17(26-27-19)14(3)29-9-7-13(2)28-29/h4-5,7-10,14H,6,11H2,1-3H3,(H3,23,25,26,27)/b24-8+.
What are the key properties of 3-[(2,6-difluoro-3-methylphenyl)methylimino]-N'-[5-[1-(3-methylpyrazol-1-yl)ethyl]-1H-pyrazol-3-yl]propanimidamide?
3-[(2,6-difluoro-3-methylphenyl)methylimino]-N'-[5-[1-(3-methylpyrazol-1-yl)ethyl]-1H-pyrazol-3-yl]propanimidamide has a molecular weight of 399.45 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluoro-3-methylphenyl)methylimino]-N'-[5-[1-(3-methylpyrazol-1-yl)ethyl]-1H-pyrazol-3-yl]propanimidamide is sourced from PubChem (CID 90718652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).