N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyridazine-4-carboxamide

C16H15N3O2 — CID 104671804

IUPACN-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyridazine-4-carboxamide
SMILESCc1cc(C#CCCO)ccc1NC(=O)c1ccnnc1
InChIInChI=1S/C16H15N3O2/c1-12-10-13(4-2-3-9-20)5-6-15(12)19-16(21)14-7-8-17-18-11-14/h5-8,10-11,20H,3,9H2,1H3,(H,19,21)
InChIKeyCMCFLOOOLSZCFK-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.77
Rot. Bonds3

About N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyridazine-4-carboxamide

N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyridazine-4-carboxamide (PubChem CID 104671804) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyridazine-4-carboxamide
PubChem CID104671804
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC NameN-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyridazine-4-carboxamide
SMILESCc1cc(C#CCCO)ccc1NC(=O)c1ccnnc1
InChIInChI=1S/C16H15N3O2/c1-12-10-13(4-2-3-9-20)5-6-15(12)19-16(21)14-7-8-17-18-11-14/h5-8,10-11,20H,3,9H2,1H3,(H,19,21)
InChIKeyCMCFLOOOLSZCFK-UHFFFAOYSA-N
XLogP1.77
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-1H-pyrazole-5-carboxamide
CID 63079979
N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]thiadiazole-4-carboxamide
CID 65216068
N-[2-(4-hydroxybut-1-ynyl)phenyl]pyridazine-4-carboxamide
CID 104671798
3-methyl-4-(pyridazine-4-carbonylamino)benzoic acid
CID 113352863
1-cyclobutyl-3-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]urea
CID 116658735
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]pyridazine-4-carboxamide
CID 102820836
4-chloro-N-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]benzamide
CID 60804356
N-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]thiadiazole-5-carboxamide
CID 65215724
N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-1H-pyrazole-4-carboxamide
CID 81288128
N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-5-methyloxolane-3-carboxamide
CID 114826565
1-cyclopropyl-N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]methanesulfonamide
CID 64989273
N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 60803537

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyridazine-4-carboxamide?
The IUPAC name of N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyridazine-4-carboxamide (CID 104671804) is N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyridazine-4-carboxamide.
What is the SMILES notation for N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyridazine-4-carboxamide?
The canonical SMILES for N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyridazine-4-carboxamide is Cc1cc(C#CCCO)ccc1NC(=O)c1ccnnc1.
What is the InChIKey of N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyridazine-4-carboxamide?
The InChIKey is CMCFLOOOLSZCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-12-10-13(4-2-3-9-20)5-6-15(12)19-16(21)14-7-8-17-18-11-14/h5-8,10-11,20H,3,9H2,1H3,(H,19,21).
What are the key properties of N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyridazine-4-carboxamide?
N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyridazine-4-carboxamide has a molecular weight of 281.31 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyridazine-4-carboxamide is sourced from PubChem (CID 104671804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).