1,3-dimethyl-5-[methyl(oxan-3-ylmethyl)amino]pyrazole-4-carboxylic acid

C13H21N3O3 — CID 63711700

IUPAC1,3-dimethyl-5-[methyl(oxan-3-ylmethyl)amino]pyrazole-4-carboxylic acid
SMILESCc1nn(C)c(N(C)CC2CCCOC2)c1C(=O)O
InChIInChI=1S/C13H21N3O3/c1-9-11(13(17)18)12(16(3)14-9)15(2)7-10-5-4-6-19-8-10/h10H,4-8H2,1-3H3,(H,17,18)
InChIKeyVQFUOUIUBUMYDV-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.29
Rot. Bonds4

About 1,3-dimethyl-5-[methyl(oxan-3-ylmethyl)amino]pyrazole-4-carboxylic acid

1,3-dimethyl-5-[methyl(oxan-3-ylmethyl)amino]pyrazole-4-carboxylic acid (PubChem CID 63711700) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1,3-dimethyl-5-[methyl(oxan-3-ylmethyl)amino]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-5-[methyl(oxan-3-ylmethyl)amino]pyrazole-4-carboxylic acid
PubChem CID63711700
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name1,3-dimethyl-5-[methyl(oxan-3-ylmethyl)amino]pyrazole-4-carboxylic acid
SMILESCc1nn(C)c(N(C)CC2CCCOC2)c1C(=O)O
InChIInChI=1S/C13H21N3O3/c1-9-11(13(17)18)12(16(3)14-9)15(2)7-10-5-4-6-19-8-10/h10H,4-8H2,1-3H3,(H,17,18)
InChIKeyVQFUOUIUBUMYDV-UHFFFAOYSA-N
XLogP1.29
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-dimethyl-5-[methyl(oxan-3-ylmethyl)amino]pyrazole-4-carboximidamide
CID 63750874
5-N,1-dimethyl-5-N-(oxan-3-ylmethyl)-3-propylpyrazole-4,5-diamine
CID 66017153
1,3-dimethyl-5-[methyl(propyl)amino]pyrazole-4-carboxylic acid
CID 43271415
1,3-dimethyl-5-[methyl(piperidin-4-ylmethyl)amino]pyrazole-4-carboxamide
CID 79719369
N-(oxan-3-ylmethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine
CID 91836795
5-[3-(dimethylamino)propyl-methylamino]-1,3-dimethylpyrazole-4-carboxylic acid
CID 63695254
5-[cyclopropyl(ethyl)amino]-1,3-dimethylpyrazole-4-carboxylic acid
CID 43264330
3-bromo-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 102822998
3-[5-[cyclohexylmethyl(methyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 76904307
5-N,1,3-trimethyl-5-N-(oxan-4-ylmethyl)pyrazole-4,5-diamine
CID 55228543
3-chloro-6-[methyl(oxan-3-ylmethyl)amino]pyridine-2-carboxylic acid
CID 63707725
N'-hydroxy-1,3-dimethyl-5-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyrazole-4-carboximidamide
CID 76952340

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[methyl(oxan-3-ylmethyl)amino]pyrazole-4-carboxylic acid?
The IUPAC name of 1,3-dimethyl-5-[methyl(oxan-3-ylmethyl)amino]pyrazole-4-carboxylic acid (CID 63711700) is 1,3-dimethyl-5-[methyl(oxan-3-ylmethyl)amino]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-5-[methyl(oxan-3-ylmethyl)amino]pyrazole-4-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-5-[methyl(oxan-3-ylmethyl)amino]pyrazole-4-carboxylic acid is Cc1nn(C)c(N(C)CC2CCCOC2)c1C(=O)O.
What is the InChIKey of 1,3-dimethyl-5-[methyl(oxan-3-ylmethyl)amino]pyrazole-4-carboxylic acid?
The InChIKey is VQFUOUIUBUMYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-9-11(13(17)18)12(16(3)14-9)15(2)7-10-5-4-6-19-8-10/h10H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 1,3-dimethyl-5-[methyl(oxan-3-ylmethyl)amino]pyrazole-4-carboxylic acid?
1,3-dimethyl-5-[methyl(oxan-3-ylmethyl)amino]pyrazole-4-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[methyl(oxan-3-ylmethyl)amino]pyrazole-4-carboxylic acid is sourced from PubChem (CID 63711700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).