N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylpyrazole-3-carboxamide

C16H17N3O2 — CID 103121252

IUPACN-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NCc2ccc(C#CCCO)cc2)n1
InChIInChI=1S/C16H17N3O2/c1-19-10-9-15(18-19)16(21)17-12-14-7-5-13(6-8-14)4-2-3-11-20/h5-10,20H,3,11-12H2,1H3,(H,17,21)
InChIKeyHNJJLBVWRDPJQQ-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.08
Rot. Bonds4

About N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylpyrazole-3-carboxamide

N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylpyrazole-3-carboxamide (PubChem CID 103121252) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylpyrazole-3-carboxamide
PubChem CID103121252
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC NameN-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NCc2ccc(C#CCCO)cc2)n1
InChIInChI=1S/C16H17N3O2/c1-19-10-9-15(18-19)16(21)17-12-14-7-5-13(6-8-14)4-2-3-11-20/h5-10,20H,3,11-12H2,1H3,(H,17,21)
InChIKeyHNJJLBVWRDPJQQ-UHFFFAOYSA-N
XLogP1.08
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylpyrazole-3-carboxamide (CID 103121252) is N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)NCc2ccc(C#CCCO)cc2)n1.
What is the InChIKey of N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is HNJJLBVWRDPJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-19-10-9-15(18-19)16(21)17-12-14-7-5-13(6-8-14)4-2-3-11-20/h5-10,20H,3,11-12H2,1H3,(H,17,21).
What are the key properties of N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylpyrazole-3-carboxamide?
N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 283.33 g/mol, XLogP of 1.08, 4 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)phenyl]methyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 103121252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).