N-[3-(4-aminophenyl)-1-methylpyrazol-5-yl]-4-ethynylbenzamide

C19H16N4O — CID 170346108

IUPACN-[3-(4-aminophenyl)-1-methylpyrazol-5-yl]-4-ethynylbenzamide
SMILESC#Cc1ccc(C(=O)Nc2cc(-c3ccc(N)cc3)nn2C)cc1
InChIInChI=1S/C19H16N4O/c1-3-13-4-6-15(7-5-13)19(24)21-18-12-17(22-23(18)2)14-8-10-16(20)11-9-14/h1,4-12H,20H2,2H3,(H,21,24)
InChIKeyLJXAZIYBPMRZLN-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.90
Rot. Bonds3

About N-[3-(4-aminophenyl)-1-methylpyrazol-5-yl]-4-ethynylbenzamide

N-[3-(4-aminophenyl)-1-methylpyrazol-5-yl]-4-ethynylbenzamide (PubChem CID 170346108) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is N-[3-(4-aminophenyl)-1-methylpyrazol-5-yl]-4-ethynylbenzamide.

Molecular Properties

Compound NameN-[3-(4-aminophenyl)-1-methylpyrazol-5-yl]-4-ethynylbenzamide
PubChem CID170346108
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC NameN-[3-(4-aminophenyl)-1-methylpyrazol-5-yl]-4-ethynylbenzamide
SMILESC#Cc1ccc(C(=O)Nc2cc(-c3ccc(N)cc3)nn2C)cc1
InChIInChI=1S/C19H16N4O/c1-3-13-4-6-15(7-5-13)19(24)21-18-12-17(22-23(18)2)14-8-10-16(20)11-9-14/h1,4-12H,20H2,2H3,(H,21,24)
InChIKeyLJXAZIYBPMRZLN-UHFFFAOYSA-N
XLogP2.90
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-aminophenyl)-1-methylpyrazol-5-yl]-3-azidobenzamide
CID 170346234
N-[3-(4-aminophenyl)-1-methylpyrazol-5-yl]-2-fluorobenzamide
CID 170346210
N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-4-(4-prop-2-ynoxybenzoyl)benzamide
CID 170346312
[2-[[4-[5-[(3-ethynylbenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]imino-iminoazanium
CID 176857977
N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]-4-(4-prop-2-ynoxybenzoyl)benzamide
CID 170412558
2-acetyl-N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]benzamide
CID 176857987
N-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-2-methyl-1-benzofuran-5-carboxamide
CID 46964110
tert-butyl N-[4-[5-[(4-methoxybenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamate
CID 170596502
methyl 3-[[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]carbamoyl]benzoate
CID 170346238
N-[3-[4-(2-cyclohexyl-2-oxoethyl)phenyl]-1-methylpyrazol-5-yl]benzamide
CID 176857968
N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-2-(4-methylphenyl)benzamide
CID 176857902
4-amino-N-[4-[4-[(4-aminobenzoyl)amino]-3-hydroxyphenyl]-2-hydroxyphenyl]benzamide
CID 18986447

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-aminophenyl)-1-methylpyrazol-5-yl]-4-ethynylbenzamide?
The IUPAC name of N-[3-(4-aminophenyl)-1-methylpyrazol-5-yl]-4-ethynylbenzamide (CID 170346108) is N-[3-(4-aminophenyl)-1-methylpyrazol-5-yl]-4-ethynylbenzamide.
What is the SMILES notation for N-[3-(4-aminophenyl)-1-methylpyrazol-5-yl]-4-ethynylbenzamide?
The canonical SMILES for N-[3-(4-aminophenyl)-1-methylpyrazol-5-yl]-4-ethynylbenzamide is C#Cc1ccc(C(=O)Nc2cc(-c3ccc(N)cc3)nn2C)cc1.
What is the InChIKey of N-[3-(4-aminophenyl)-1-methylpyrazol-5-yl]-4-ethynylbenzamide?
The InChIKey is LJXAZIYBPMRZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O/c1-3-13-4-6-15(7-5-13)19(24)21-18-12-17(22-23(18)2)14-8-10-16(20)11-9-14/h1,4-12H,20H2,2H3,(H,21,24).
What are the key properties of N-[3-(4-aminophenyl)-1-methylpyrazol-5-yl]-4-ethynylbenzamide?
N-[3-(4-aminophenyl)-1-methylpyrazol-5-yl]-4-ethynylbenzamide has a molecular weight of 316.36 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-aminophenyl)-1-methylpyrazol-5-yl]-4-ethynylbenzamide is sourced from PubChem (CID 170346108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).