N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-1-methylpyrazole-3-carboxamide

C15H15FN4O — CID 103121304

IUPACN-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NCc2cc(C#CCN)ccc2F)n1
InChIInChI=1S/C15H15FN4O/c1-20-8-6-14(19-20)15(21)18-10-12-9-11(3-2-7-17)4-5-13(12)16/h4-6,8-9H,7,10,17H2,1H3,(H,18,21)
InChIKeyMIQSRAIINJYSTM-UHFFFAOYSA-N
MW286.31 g/mol
LogP0.80
Rot. Bonds3

About N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-1-methylpyrazole-3-carboxamide

N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-1-methylpyrazole-3-carboxamide (PubChem CID 103121304) has the molecular formula C15H15FN4O and a molecular weight of 286.31 g/mol. Its IUPAC name is N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-1-methylpyrazole-3-carboxamide
PubChem CID103121304
Molecular FormulaC15H15FN4O
Molecular Weight286.31 g/mol
Exact Mass286.12
IUPAC NameN-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NCc2cc(C#CCN)ccc2F)n1
InChIInChI=1S/C15H15FN4O/c1-20-8-6-14(19-20)15(21)18-10-12-9-11(3-2-7-17)4-5-13(12)16/h4-6,8-9H,7,10,17H2,1H3,(H,18,21)
InChIKeyMIQSRAIINJYSTM-UHFFFAOYSA-N
XLogP0.80
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.80
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-[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]-1-methylpyrazole-3-carboxamide
CID 103121306
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1-methylpyrazol-3-yl)benzamide
CID 60822421
N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]cyclopropanecarboxamide
CID 54966575
N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylpyrazole-3-carboxamide
CID 103121252
N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylpyrazole-3-carboxamide
CID 103121255
N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]methanesulfonamide
CID 54966478
N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide
CID 40560911
N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-5-methyloxolane-3-carboxamide
CID 114826624
[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylurea
CID 54967183
N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]thiane-2-carboxamide
CID 80596616
N-(2-amino-2-sulfanylideneethyl)-1-methylpyrazole-3-carboxamide
CID 103117884
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide
CID 103121262

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-1-methylpyrazole-3-carboxamide (CID 103121304) is N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)NCc2cc(C#CCN)ccc2F)n1.
What is the InChIKey of N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is MIQSRAIINJYSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O/c1-20-8-6-14(19-20)15(21)18-10-12-9-11(3-2-7-17)4-5-13(12)16/h4-6,8-9H,7,10,17H2,1H3,(H,18,21).
What are the key properties of N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-1-methylpyrazole-3-carboxamide?
N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 286.31 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 103121304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).