N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide

C16H17N3O2 — CID 81460066

IUPACN-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2c(C)n[nH]c2C)cc1C#CCO
InChIInChI=1S/C16H17N3O2/c1-10-6-7-14(9-13(10)5-4-8-20)16(21)17-15-11(2)18-19-12(15)3/h6-7,9,20H,8H2,1-3H3,(H,17,21)(H,18,19)
InChIKeyNBLKYGBNYSAKHC-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.93
Rot. Bonds2

About N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide

N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide (PubChem CID 81460066) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide
PubChem CID81460066
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2c(C)n[nH]c2C)cc1C#CCO
InChIInChI=1S/C16H17N3O2/c1-10-6-7-14(9-13(10)5-4-8-20)16(21)17-15-11(2)18-19-12(15)3/h6-7,9,20H,8H2,1-3H3,(H,17,21)(H,18,19)
InChIKeyNBLKYGBNYSAKHC-UHFFFAOYSA-N
XLogP1.93
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.93
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-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(4-hydroxybut-1-ynyl)benzamide
CID 60815935
3,4-dichloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)benzamide
CID 43399198
4-(3-aminoprop-1-ynyl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)benzamide
CID 60822064
N-(3,5-dimethyl-1H-pyrazol-4-yl)naphthalene-2-carboxamide
CID 43399081
N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-fluorobenzamide
CID 894729
N-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3-benzodioxole-5-carboxamide
CID 43399101
3-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide
CID 62681392
5-(3-aminoprop-1-ynyl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)thiophene-3-carboxamide
CID 79684581
N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide
CID 106098173
ethyl 3-[[3-(3-hydroxyprop-1-ynyl)-4-methylbenzoyl]amino]propanoate
CID 81458920
3-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide
CID 104764865
3-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-4-methylbenzamide
CID 81476031

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide?
The IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide (CID 81460066) is N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide.
What is the SMILES notation for N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide?
The canonical SMILES for N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2c(C)n[nH]c2C)cc1C#CCO.
What is the InChIKey of N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide?
The InChIKey is NBLKYGBNYSAKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-10-6-7-14(9-13(10)5-4-8-20)16(21)17-15-11(2)18-19-12(15)3/h6-7,9,20H,8H2,1-3H3,(H,17,21)(H,18,19).
What are the key properties of N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide?
N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide has a molecular weight of 283.33 g/mol, XLogP of 1.93, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide is sourced from PubChem (CID 81460066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).