4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid

C16H19N3O4 — CID 167914498

IUPAC4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid
SMILESCOC(=O)CCc1ccc(NCc2cn(C)nc2C(=O)O)cc1
InChIInChI=1S/C16H19N3O4/c1-19-10-12(15(18-19)16(21)22)9-17-13-6-3-11(4-7-13)5-8-14(20)23-2/h3-4,6-7,10,17H,5,8-9H2,1-2H3,(H,21,22)
InChIKeyAAOMGCKNINUUQQ-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.84
Rot. Bonds7

About 4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid

4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 167914498) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID167914498
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid
SMILESCOC(=O)CCc1ccc(NCc2cn(C)nc2C(=O)O)cc1
InChIInChI=1S/C16H19N3O4/c1-19-10-12(15(18-19)16(21)22)9-17-13-6-3-11(4-7-13)5-8-14(20)23-2/h3-4,6-7,10,17H,5,8-9H2,1-2H3,(H,21,22)
InChIKeyAAOMGCKNINUUQQ-UHFFFAOYSA-N
XLogP1.84
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 112549620
methyl 3-[4-(butylamino)phenyl]propanoate
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CID 43769110
methyl 3-[4-[(4-piperidin-4-ylphenyl)methylamino]phenyl]propanoate
CID 67844812
methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate
CID 71277676
methyl 3-(4-formylphenyl)propanoate
CID 11063253
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
methyl 3-pyridin-4-ylpropanoate
CID 3704115
methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785
methyl 3-[4-(bromomethyl)phenyl]propanoate
CID 54283580
methyl 3-[4-[3-(4-chloroanilino)propoxy]phenyl]propanoate
CID 14882869
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid (CID 167914498) is 4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid is COC(=O)CCc1ccc(NCc2cn(C)nc2C(=O)O)cc1.
What is the InChIKey of 4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is AAOMGCKNINUUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-19-10-12(15(18-19)16(21)22)9-17-13-6-3-11(4-7-13)5-8-14(20)23-2/h3-4,6-7,10,17H,5,8-9H2,1-2H3,(H,21,22).
What are the key properties of 4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid?
4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 317.35 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 167914498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).