1-methyl-4-[(3-propoxyphenyl)methylamino]pyrazole-3-carboxylic acid

C15H19N3O3 — CID 19624792

IUPAC1-methyl-4-[(3-propoxyphenyl)methylamino]pyrazole-3-carboxylic acid
SMILESCCCOc1cccc(CNc2cn(C)nc2C(=O)O)c1
InChIInChI=1S/C15H19N3O3/c1-3-7-21-12-6-4-5-11(8-12)9-16-13-10-18(2)17-14(13)15(19)20/h4-6,8,10,16H,3,7,9H2,1-2H3,(H,19,20)
InChIKeyBDPBRAVQKLZOSM-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.52
Rot. Bonds7

About 1-methyl-4-[(3-propoxyphenyl)methylamino]pyrazole-3-carboxylic acid

1-methyl-4-[(3-propoxyphenyl)methylamino]pyrazole-3-carboxylic acid (PubChem CID 19624792) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-methyl-4-[(3-propoxyphenyl)methylamino]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[(3-propoxyphenyl)methylamino]pyrazole-3-carboxylic acid
PubChem CID19624792
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name1-methyl-4-[(3-propoxyphenyl)methylamino]pyrazole-3-carboxylic acid
SMILESCCCOc1cccc(CNc2cn(C)nc2C(=O)O)c1
InChIInChI=1S/C15H19N3O3/c1-3-7-21-12-6-4-5-11(8-12)9-16-13-10-18(2)17-14(13)15(19)20/h4-6,8,10,16H,3,7,9H2,1-2H3,(H,19,20)
InChIKeyBDPBRAVQKLZOSM-UHFFFAOYSA-N
XLogP2.52
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(3-propoxyphenyl)methylamino]pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-4-[(3-propoxyphenyl)methylamino]pyrazole-3-carboxylic acid (CID 19624792) is 1-methyl-4-[(3-propoxyphenyl)methylamino]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[(3-propoxyphenyl)methylamino]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-4-[(3-propoxyphenyl)methylamino]pyrazole-3-carboxylic acid is CCCOc1cccc(CNc2cn(C)nc2C(=O)O)c1.
What is the InChIKey of 1-methyl-4-[(3-propoxyphenyl)methylamino]pyrazole-3-carboxylic acid?
The InChIKey is BDPBRAVQKLZOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-3-7-21-12-6-4-5-11(8-12)9-16-13-10-18(2)17-14(13)15(19)20/h4-6,8,10,16H,3,7,9H2,1-2H3,(H,19,20).
What are the key properties of 1-methyl-4-[(3-propoxyphenyl)methylamino]pyrazole-3-carboxylic acid?
1-methyl-4-[(3-propoxyphenyl)methylamino]pyrazole-3-carboxylic acid has a molecular weight of 289.34 g/mol, XLogP of 2.52, 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-propoxyphenyl)methylamino]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19624792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).