N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide

C15H14FN3O2 — CID 60802676

IUPACN-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)Nc1ccc(C#CCCO)cc1F
InChIInChI=1S/C15H14FN3O2/c1-19-14(7-8-17-19)15(21)18-13-6-5-11(10-12(13)16)4-2-3-9-20/h5-8,10,20H,3,9H2,1H3,(H,18,21)
InChIKeyDXOJUZQMOQTDPZ-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.55
Rot. Bonds3

About N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide

N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide (PubChem CID 60802676) has the molecular formula C15H14FN3O2 and a molecular weight of 287.29 g/mol. Its IUPAC name is N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide
PubChem CID60802676
Molecular FormulaC15H14FN3O2
Molecular Weight287.29 g/mol
Exact Mass287.11
IUPAC NameN-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)Nc1ccc(C#CCCO)cc1F
InChIInChI=1S/C15H14FN3O2/c1-19-14(7-8-17-19)15(21)18-13-6-5-11(10-12(13)16)4-2-3-9-20/h5-8,10,20H,3,9H2,1H3,(H,18,21)
InChIKeyDXOJUZQMOQTDPZ-UHFFFAOYSA-N
XLogP1.55
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.55
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-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide
CID 60802778
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide
CID 62914325
N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-methylpyrazole-3-carboxamide
CID 82746553
N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]pyrazine-2-carboxamide
CID 62199009
N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]butanamide
CID 60803011
N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2-methylbutanamide
CID 60804230
1-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-propylurea
CID 54923015
N-(2-fluoro-4-sulfamoylphenyl)-2-methylpyrazole-3-carboxamide
CID 61129598
N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-methylsulfanylpropanamide
CID 60804946
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-methylpyrazole-3-carboxamide
CID 54922908
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-4-chloro-1-methylpyrrole-2-carboxamide
CID 60804116
2,4-difluoro-5-[(2-methylpyrazole-3-carbonyl)amino]benzoic acid
CID 60829589

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide (CID 60802676) is N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)Nc1ccc(C#CCCO)cc1F.
What is the InChIKey of N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is DXOJUZQMOQTDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2/c1-19-14(7-8-17-19)15(21)18-13-6-5-11(10-12(13)16)4-2-3-9-20/h5-8,10,20H,3,9H2,1H3,(H,18,21).
What are the key properties of N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide?
N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 287.29 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 60802676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).