4-[3-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,5-dimethylphenyl]prop-2-ynylamino]-N'-[(2-methylpropan-2-yl)oxy]benzenecarboximidamide

C27H33N5O2 — CID 18404941

IUPAC4-[3-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,5-dimethylphenyl]prop-2-ynylamino]-N'-[(2-methylpropan-2-yl)oxy]benzenecarboximidamide
SMILESCc1cc(C2=NNC(=O)C2(C)C)c(C)cc1C#CCNc1ccc(/C(N)=N\OC(C)(C)C)cc1
InChIInChI=1S/C27H33N5O2/c1-17-16-22(23-27(6,7)25(33)31-30-23)18(2)15-20(17)9-8-14-29-21-12-10-19(11-13-21)24(28)32-34-26(3,4)5/h10-13,15-16,29H,14H2,1-7H3,(H2,28,32)(H,31,33)
InChIKeyBMAZDGNZZLMBCF-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.06
Rot. Bonds5

About 4-[3-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,5-dimethylphenyl]prop-2-ynylamino]-N'-[(2-methylpropan-2-yl)oxy]benzenecarboximidamide

4-[3-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,5-dimethylphenyl]prop-2-ynylamino]-N'-[(2-methylpropan-2-yl)oxy]benzenecarboximidamide (PubChem CID 18404941) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 4-[3-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,5-dimethylphenyl]prop-2-ynylamino]-N'-[(2-methylpropan-2-yl)oxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[3-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,5-dimethylphenyl]prop-2-ynylamino]-N'-[(2-methylpropan-2-yl)oxy]benzenecarboximidamide
PubChem CID18404941
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name4-[3-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,5-dimethylphenyl]prop-2-ynylamino]-N'-[(2-methylpropan-2-yl)oxy]benzenecarboximidamide
SMILESCc1cc(C2=NNC(=O)C2(C)C)c(C)cc1C#CCNc1ccc(/C(N)=N\OC(C)(C)C)cc1
InChIInChI=1S/C27H33N5O2/c1-17-16-22(23-27(6,7)25(33)31-30-23)18(2)15-20(17)9-8-14-29-21-12-10-19(11-13-21)24(28)32-34-26(3,4)5/h10-13,15-16,29H,14H2,1-7H3,(H2,28,32)(H,31,33)
InChIKeyBMAZDGNZZLMBCF-UHFFFAOYSA-N
XLogP4.06
TPSA101.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,5-dimethylphenyl]prop-2-ynylamino]-N'-[(2-methylpropan-2-yl)oxy]benzenecarboximidamide?
The IUPAC name of 4-[3-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,5-dimethylphenyl]prop-2-ynylamino]-N'-[(2-methylpropan-2-yl)oxy]benzenecarboximidamide (CID 18404941) is 4-[3-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,5-dimethylphenyl]prop-2-ynylamino]-N'-[(2-methylpropan-2-yl)oxy]benzenecarboximidamide.
What is the SMILES notation for 4-[3-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,5-dimethylphenyl]prop-2-ynylamino]-N'-[(2-methylpropan-2-yl)oxy]benzenecarboximidamide?
The canonical SMILES for 4-[3-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,5-dimethylphenyl]prop-2-ynylamino]-N'-[(2-methylpropan-2-yl)oxy]benzenecarboximidamide is Cc1cc(C2=NNC(=O)C2(C)C)c(C)cc1C#CCNc1ccc(/C(N)=N\OC(C)(C)C)cc1.
What is the InChIKey of 4-[3-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,5-dimethylphenyl]prop-2-ynylamino]-N'-[(2-methylpropan-2-yl)oxy]benzenecarboximidamide?
The InChIKey is BMAZDGNZZLMBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-17-16-22(23-27(6,7)25(33)31-30-23)18(2)15-20(17)9-8-14-29-21-12-10-19(11-13-21)24(28)32-34-26(3,4)5/h10-13,15-16,29H,14H2,1-7H3,(H2,28,32)(H,31,33).
What are the key properties of 4-[3-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,5-dimethylphenyl]prop-2-ynylamino]-N'-[(2-methylpropan-2-yl)oxy]benzenecarboximidamide?
4-[3-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,5-dimethylphenyl]prop-2-ynylamino]-N'-[(2-methylpropan-2-yl)oxy]benzenecarboximidamide has a molecular weight of 459.59 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,5-dimethylphenyl]prop-2-ynylamino]-N'-[(2-methylpropan-2-yl)oxy]benzenecarboximidamide is sourced from PubChem (CID 18404941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).