3,5-dimethyl-4-(methylaminomethyl)aniline;1H-pyrazole-4-carboxylic acid

C14H20N4O2 — CID 174936436

IUPAC3,5-dimethyl-4-(methylaminomethyl)aniline;1H-pyrazole-4-carboxylic acid
SMILESCNCc1c(C)cc(N)cc1C.O=C(O)c1cn[nH]c1
InChIInChI=1S/C10H16N2.C4H4N2O2/c1-7-4-9(11)5-8(2)10(7)6-12-3;7-4(8)3-1-5-6-2-3/h4-5,12H,6,11H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyBZBNVTSZDFKFRT-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.71
Rot. Bonds3

About 3,5-dimethyl-4-(methylaminomethyl)aniline;1H-pyrazole-4-carboxylic acid

3,5-dimethyl-4-(methylaminomethyl)aniline;1H-pyrazole-4-carboxylic acid (PubChem CID 174936436) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3,5-dimethyl-4-(methylaminomethyl)aniline;1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-(methylaminomethyl)aniline;1H-pyrazole-4-carboxylic acid
PubChem CID174936436
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name3,5-dimethyl-4-(methylaminomethyl)aniline;1H-pyrazole-4-carboxylic acid
SMILESCNCc1c(C)cc(N)cc1C.O=C(O)c1cn[nH]c1
InChIInChI=1S/C10H16N2.C4H4N2O2/c1-7-4-9(11)5-8(2)10(7)6-12-3;7-4(8)3-1-5-6-2-3/h4-5,12H,6,11H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyBZBNVTSZDFKFRT-UHFFFAOYSA-N
XLogP1.71
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-4-(methylaminomethyl)aniline;2H-triazole-4-carboxylic acid
CID 174936356
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1H-pyrazole-4-carboxamide
CID 142714628
[4,6-dimethyl-5-[(1H-pyrazole-4-carbonylamino)methyl]-2-pyridinyl]carbamic acid
CID 66723619
4-methyl-3-(1H-pyrazole-4-carbonylamino)benzoic acid
CID 43565594
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide;ethyl 1H-pyrazole-4-carboxylate;1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid
CID 158294833
N-methyl-1H-pyrazole-4-carboxamide;propane
CID 155700970
1,1'-biphenyl;1H-pyrazole-4-carboxylic acid
CID 174549256
ethyl 3-oxo-3-(1H-pyrazol-4-yl)propanoate
CID 22925068
N-propan-2-yl-1H-pyrazole-4-carboxamide
CID 20785130
ethyl 1H-pyrazole-4-carboxylate;molecular hydrogen
CID 164534260
N-methyl-3-oxo-3-(1H-pyrazol-4-yl)propanamide
CID 22925181
3,5-diamino-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 61138669

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(methylaminomethyl)aniline;1H-pyrazole-4-carboxylic acid?
The IUPAC name of 3,5-dimethyl-4-(methylaminomethyl)aniline;1H-pyrazole-4-carboxylic acid (CID 174936436) is 3,5-dimethyl-4-(methylaminomethyl)aniline;1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-4-(methylaminomethyl)aniline;1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-4-(methylaminomethyl)aniline;1H-pyrazole-4-carboxylic acid is CNCc1c(C)cc(N)cc1C.O=C(O)c1cn[nH]c1.
What is the InChIKey of 3,5-dimethyl-4-(methylaminomethyl)aniline;1H-pyrazole-4-carboxylic acid?
The InChIKey is BZBNVTSZDFKFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2.C4H4N2O2/c1-7-4-9(11)5-8(2)10(7)6-12-3;7-4(8)3-1-5-6-2-3/h4-5,12H,6,11H2,1-3H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of 3,5-dimethyl-4-(methylaminomethyl)aniline;1H-pyrazole-4-carboxylic acid?
3,5-dimethyl-4-(methylaminomethyl)aniline;1H-pyrazole-4-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 1.71, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(methylaminomethyl)aniline;1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 174936436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).