N-[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]acetamide

C21H19N5O — CID 118660721

IUPACN-[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(N)ncc(-c3ccc(-c4cnn(C)c4)cc3)c2c1
InChIInChI=1S/C21H19N5O/c1-13(27)25-17-7-8-18-19(9-17)20(11-23-21(18)22)15-5-3-14(4-6-15)16-10-24-26(2)12-16/h3-12H,1-2H3,(H2,22,23)(H,25,27)
InChIKeyNUIUYBDMUVUCKC-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.84
Rot. Bonds3

About N-[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]acetamide

N-[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]acetamide (PubChem CID 118660721) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is N-[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]acetamide.

Molecular Properties

Compound NameN-[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]acetamide
PubChem CID118660721
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC NameN-[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(N)ncc(-c3ccc(-c4cnn(C)c4)cc3)c2c1
InChIInChI=1S/C21H19N5O/c1-13(27)25-17-7-8-18-19(9-17)20(11-23-21(18)22)15-5-3-14(4-6-15)16-10-24-26(2)12-16/h3-12H,1-2H3,(H2,22,23)(H,25,27)
InChIKeyNUIUYBDMUVUCKC-UHFFFAOYSA-N
XLogP3.84
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-{trans-4-[(quinazolin-2-yl)amino]cyclohexyl}acetamide
CID 134812662
Jak2-IN-7
CID 155925850
1-(3-Fluorophenyl)-3-(3-((7-(1-methyl-1H-pyrazol-4-yl)quinazolin-4-yl)amino)phenyl)urea
CID 154573766
1-[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]-3-[4-(Pyridin-3-Yl)phenyl]urea
CID 71695585
1-(3-Fluorophenyl)-3-[4-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea
CID 162666547
1-Ethyl-3-[8-methyl-5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]urea;hydrochloride
CID 67452661
US9533987, example 31
CID 86344746
3-{1-Amino-4-[4-(1-methyl-1H-pyrazol-4-yl)-phenyl]-isoquinolin-6-yl}-oxazolidin-2-one
CID 118660581
1-Amino-4-[4-(1-methyl-1H-pyrazol-4-yl)-phenyl]-isoquinoline-6-carboxylic acid cyclopropylamide
CID 118660651
N-{4-[4-(1-Methyl-1H-pyrazol-4-yl)-phenyl]-isoquinolin-6-yl}-acetamide
CID 118660758
N-(8-(4-(1-Methyl-1H-pyrazol-4-yl)phenyl)-1,6-naphthyridin-2-yl)acetamide
CID 118660815
1-Isobutyl-N-(6-(1-methyl-1H-pyrazol-4-yl)isoquinolin-3-yl)piperidine-4-carboxamide
CID 132056255

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]acetamide?
The IUPAC name of N-[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]acetamide (CID 118660721) is N-[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]acetamide.
What is the SMILES notation for N-[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]acetamide?
The canonical SMILES for N-[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]acetamide is CC(=O)Nc1ccc2c(N)ncc(-c3ccc(-c4cnn(C)c4)cc3)c2c1.
What is the InChIKey of N-[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]acetamide?
The InChIKey is NUIUYBDMUVUCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-13(27)25-17-7-8-18-19(9-17)20(11-23-21(18)22)15-5-3-14(4-6-15)16-10-24-26(2)12-16/h3-12H,1-2H3,(H2,22,23)(H,25,27).
What are the key properties of N-[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]acetamide?
N-[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]acetamide has a molecular weight of 357.42 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]acetamide is sourced from PubChem (CID 118660721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).