1-methyl-4-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazole-3-carboxylic acid

C16H21N3O3 — CID 19624801

IUPAC1-methyl-4-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazole-3-carboxylic acid
SMILESCC(C)COc1cccc(CNc2cn(C)nc2C(=O)O)c1
InChIInChI=1S/C16H21N3O3/c1-11(2)10-22-13-6-4-5-12(7-13)8-17-14-9-19(3)18-15(14)16(20)21/h4-7,9,11,17H,8,10H2,1-3H3,(H,20,21)
InChIKeyNPVKTQUXMJPXTE-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.77
Rot. Bonds7

About 1-methyl-4-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazole-3-carboxylic acid

1-methyl-4-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazole-3-carboxylic acid (PubChem CID 19624801) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-methyl-4-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazole-3-carboxylic acid
PubChem CID19624801
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-methyl-4-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazole-3-carboxylic acid
SMILESCC(C)COc1cccc(CNc2cn(C)nc2C(=O)O)c1
InChIInChI=1S/C16H21N3O3/c1-11(2)10-22-13-6-4-5-12(7-13)8-17-14-9-19(3)18-15(14)16(20)21/h4-7,9,11,17H,8,10H2,1-3H3,(H,20,21)
InChIKeyNPVKTQUXMJPXTE-UHFFFAOYSA-N
XLogP2.77
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-4-[(3-propoxyphenyl)methylamino]pyrazole-3-carboxylic acid
CID 19624792
4-[[3-(2-methylpropoxy)phenyl]methylamino]pyridine-3-carboxamide
CID 133468564
tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate
CID 138586671
2,4,5-trichloro-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
CID 54797603
2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800021
N-[[3-(2-methylpropoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline
CID 54801331
1-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120970488
2,5-dimethyl-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
CID 39384043
2-chloro-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide
CID 166403692
2,5-dimethoxy-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
CID 54796992
N-[[3-(2-methylpropoxy)phenyl]methyl]-3-phenylmethoxyaniline
CID 54801649
2-(2-methylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline
CID 54800051

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-4-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazole-3-carboxylic acid (CID 19624801) is 1-methyl-4-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-4-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazole-3-carboxylic acid is CC(C)COc1cccc(CNc2cn(C)nc2C(=O)O)c1.
What is the InChIKey of 1-methyl-4-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazole-3-carboxylic acid?
The InChIKey is NPVKTQUXMJPXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-11(2)10-22-13-6-4-5-12(7-13)8-17-14-9-19(3)18-15(14)16(20)21/h4-7,9,11,17H,8,10H2,1-3H3,(H,20,21).
What are the key properties of 1-methyl-4-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazole-3-carboxylic acid?
1-methyl-4-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazole-3-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19624801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).