1-methyl-5-[(3-morpholin-4-ylpropylamino)methyl]pyrazole-4-carboxylic acid

C13H22N4O3 — CID 116630761

IUPAC1-methyl-5-[(3-morpholin-4-ylpropylamino)methyl]pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CNCCCN1CCOCC1
InChIInChI=1S/C13H22N4O3/c1-16-12(11(9-15-16)13(18)19)10-14-3-2-4-17-5-7-20-8-6-17/h9,14H,2-8,10H2,1H3,(H,18,19)
InChIKeyJXBBDRMKMLMQSJ-UHFFFAOYSA-N
MW282.34 g/mol
LogP-0.07
Rot. Bonds7

About 1-methyl-5-[(3-morpholin-4-ylpropylamino)methyl]pyrazole-4-carboxylic acid

1-methyl-5-[(3-morpholin-4-ylpropylamino)methyl]pyrazole-4-carboxylic acid (PubChem CID 116630761) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-methyl-5-[(3-morpholin-4-ylpropylamino)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[(3-morpholin-4-ylpropylamino)methyl]pyrazole-4-carboxylic acid
PubChem CID116630761
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name1-methyl-5-[(3-morpholin-4-ylpropylamino)methyl]pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CNCCCN1CCOCC1
InChIInChI=1S/C13H22N4O3/c1-16-12(11(9-15-16)13(18)19)10-14-3-2-4-17-5-7-20-8-6-17/h9,14H,2-8,10H2,1H3,(H,18,19)
InChIKeyJXBBDRMKMLMQSJ-UHFFFAOYSA-N
XLogP-0.07
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylic acid
CID 116631445
5-[(2-cyclohexylethylamino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630859
1-methyl-5-[(2-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylic acid
CID 116630850
1-methyl-5-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
CID 106401216
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631627
1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid
CID 116630821
N-[(2-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;oxalic acid
CID 17053127
3-morpholin-4-yl-N-[[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]methyl]propan-1-amine
CID 24899046
N-[(3-methylimidazol-4-yl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 62997683
5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 107230995
N-[(1-ethylpyrazol-4-yl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 62126706
1-methyl-5-[(2-pyrrolidin-1-ylpropylamino)methyl]pyrazole-4-carboxylic acid
CID 116631422

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(3-morpholin-4-ylpropylamino)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[(3-morpholin-4-ylpropylamino)methyl]pyrazole-4-carboxylic acid (CID 116630761) is 1-methyl-5-[(3-morpholin-4-ylpropylamino)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[(3-morpholin-4-ylpropylamino)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[(3-morpholin-4-ylpropylamino)methyl]pyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1CNCCCN1CCOCC1.
What is the InChIKey of 1-methyl-5-[(3-morpholin-4-ylpropylamino)methyl]pyrazole-4-carboxylic acid?
The InChIKey is JXBBDRMKMLMQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-16-12(11(9-15-16)13(18)19)10-14-3-2-4-17-5-7-20-8-6-17/h9,14H,2-8,10H2,1H3,(H,18,19).
What are the key properties of 1-methyl-5-[(3-morpholin-4-ylpropylamino)methyl]pyrazole-4-carboxylic acid?
1-methyl-5-[(3-morpholin-4-ylpropylamino)methyl]pyrazole-4-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of -0.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(3-morpholin-4-ylpropylamino)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 116630761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).