N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-1H-pyrazole-4-carboxamide

C16H17N3O2 — CID 81288128

IUPACN-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-1H-pyrazole-4-carboxamide
SMILESCCc1cc(C#CCCO)ccc1NC(=O)c1cn[nH]c1
InChIInChI=1S/C16H17N3O2/c1-2-13-9-12(5-3-4-8-20)6-7-15(13)19-16(21)14-10-17-18-11-14/h6-7,9-11,20H,2,4,8H2,1H3,(H,17,18)(H,19,21)
InChIKeyVIBCDMOABXBGOK-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.96
Rot. Bonds4

About N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-1H-pyrazole-4-carboxamide

N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-1H-pyrazole-4-carboxamide (PubChem CID 81288128) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-1H-pyrazole-4-carboxamide
PubChem CID81288128
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC NameN-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-1H-pyrazole-4-carboxamide
SMILESCCc1cc(C#CCCO)ccc1NC(=O)c1cn[nH]c1
InChIInChI=1S/C16H17N3O2/c1-2-13-9-12(5-3-4-8-20)6-7-15(13)19-16(21)14-10-17-18-11-14/h6-7,9-11,20H,2,4,8H2,1H3,(H,17,18)(H,19,21)
InChIKeyVIBCDMOABXBGOK-UHFFFAOYSA-N
XLogP1.96
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.96
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-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-1H-pyrazole-4-carboxamide
CID 63079801
N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-1,2-oxazole-3-carboxamide
CID 81287905
N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103021923
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1H-pyrazole-4-carboxamide
CID 107578257
N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide
CID 81287916
N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyridazine-4-carboxamide
CID 104671804
N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-1H-pyrazole-5-carboxamide
CID 63079979
N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 63078905
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]furan-3-carboxamide
CID 81292862
N-(2-bromo-4-cyanophenyl)-1H-pyrazole-4-carboxamide
CID 61259361
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-carboxamide
CID 63080851
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-5-bromothiophene-3-carboxamide
CID 107964055

Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-1H-pyrazole-4-carboxamide (CID 81288128) is N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-1H-pyrazole-4-carboxamide is CCc1cc(C#CCCO)ccc1NC(=O)c1cn[nH]c1.
What is the InChIKey of N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-1H-pyrazole-4-carboxamide?
The InChIKey is VIBCDMOABXBGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-2-13-9-12(5-3-4-8-20)6-7-15(13)19-16(21)14-10-17-18-11-14/h6-7,9-11,20H,2,4,8H2,1H3,(H,17,18)(H,19,21).
What are the key properties of N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-1H-pyrazole-4-carboxamide?
N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-1H-pyrazole-4-carboxamide has a molecular weight of 283.33 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 81288128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).