N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1H-pyrazole-4-carboxamide

C15H15N3O2 — CID 107578257

IUPACN-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1H-pyrazole-4-carboxamide
SMILESCc1cc(C#CCCO)cc(NC(=O)c2cn[nH]c2)c1
InChIInChI=1S/C15H15N3O2/c1-11-6-12(4-2-3-5-19)8-14(7-11)18-15(20)13-9-16-17-10-13/h6-10,19H,3,5H2,1H3,(H,16,17)(H,18,20)
InChIKeySPNHAGWENAVHFG-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.70
Rot. Bonds3

About N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1H-pyrazole-4-carboxamide

N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1H-pyrazole-4-carboxamide (PubChem CID 107578257) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1H-pyrazole-4-carboxamide
PubChem CID107578257
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC NameN-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1H-pyrazole-4-carboxamide
SMILESCc1cc(C#CCCO)cc(NC(=O)c2cn[nH]c2)c1
InChIInChI=1S/C15H15N3O2/c1-11-6-12(4-2-3-5-19)8-14(7-11)18-15(20)13-9-16-17-10-13/h6-10,19H,3,5H2,1H3,(H,16,17)(H,18,20)
InChIKeySPNHAGWENAVHFG-UHFFFAOYSA-N
XLogP1.70
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 107578159
[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]urea
CID 107578950
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-1H-pyrazole-4-carboxamide
CID 63079801
N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-1H-pyrazole-4-carboxamide
CID 81288128
1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3-methylurea
CID 107578948
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 107578286
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1-methylpyrrole-2-carboxamide
CID 107578204
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylpyrazole-4-carboxamide
CID 107578036
3-(4-hydroxybut-1-ynyl)-5-methyl-N-propan-2-ylbenzamide
CID 115999769
4-(3,5-dimethylphenyl)but-3-yn-1-ol
CID 60918613
methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]sulfamoyl]acetate
CID 107579194
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiadiazole-5-carboxamide
CID 107577931

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1H-pyrazole-4-carboxamide (CID 107578257) is N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1H-pyrazole-4-carboxamide is Cc1cc(C#CCCO)cc(NC(=O)c2cn[nH]c2)c1.
What is the InChIKey of N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1H-pyrazole-4-carboxamide?
The InChIKey is SPNHAGWENAVHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-11-6-12(4-2-3-5-19)8-14(7-11)18-15(20)13-9-16-17-10-13/h6-10,19H,3,5H2,1H3,(H,16,17)(H,18,20).
What are the key properties of N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1H-pyrazole-4-carboxamide?
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1H-pyrazole-4-carboxamide has a molecular weight of 269.30 g/mol, XLogP of 1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 107578257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).