N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylpyrazole-4-carboxamide

C15H15N3O2 — CID 107578036

IUPACN-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylpyrazole-4-carboxamide
SMILESCc1cc(C#CCO)cc(NC(=O)c2cnn(C)c2)c1
InChIInChI=1S/C15H15N3O2/c1-11-6-12(4-3-5-19)8-14(7-11)17-15(20)13-9-16-18(2)10-13/h6-10,19H,5H2,1-2H3,(H,17,20)
InChIKeyVJOKTFHLOWJACK-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.32
Rot. Bonds2

About N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylpyrazole-4-carboxamide

N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylpyrazole-4-carboxamide (PubChem CID 107578036) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylpyrazole-4-carboxamide
PubChem CID107578036
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC NameN-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylpyrazole-4-carboxamide
SMILESCc1cc(C#CCO)cc(NC(=O)c2cnn(C)c2)c1
InChIInChI=1S/C15H15N3O2/c1-11-6-12(4-3-5-19)8-14(7-11)17-15(20)13-9-16-18(2)10-13/h6-10,19H,5H2,1-2H3,(H,17,20)
InChIKeyVJOKTFHLOWJACK-UHFFFAOYSA-N
XLogP1.32
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.32
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-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 107577952
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 65433326
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiadiazole-5-carboxamide
CID 107577931
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 107577845
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methylpyridine-2-carboxamide
CID 107578107
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1H-pyrazole-4-carboxamide
CID 107578257
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-pyrrole-2-carboxamide
CID 107577901
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 107578019
N-(3,5-dichloro-4-hydroxyphenyl)-1-methylpyrazole-4-carboxamide
CID 82885113
N-[4-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 64794504
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methoxy-2-methylpropanamide
CID 107578023
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2,2-dimethylbutanamide
CID 107577873

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylpyrazole-4-carboxamide (CID 107578036) is N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylpyrazole-4-carboxamide is Cc1cc(C#CCO)cc(NC(=O)c2cnn(C)c2)c1.
What is the InChIKey of N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is VJOKTFHLOWJACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-11-6-12(4-3-5-19)8-14(7-11)17-15(20)13-9-16-18(2)10-13/h6-10,19H,5H2,1-2H3,(H,17,20).
What are the key properties of N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylpyrazole-4-carboxamide?
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 269.30 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 107578036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).