3-methoxy-1-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine

C12H16N4O — CID 106217181

IUPAC3-methoxy-1-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine
SMILESCOc1cccc(NC(C)c2cn[nH]c2)c1N
InChIInChI=1S/C12H16N4O/c1-8(9-6-14-15-7-9)16-10-4-3-5-11(17-2)12(10)13/h3-8,16H,13H2,1-2H3,(H,14,15)
InChIKeyPTUPDMOIYZXMGE-UHFFFAOYSA-N
MW232.29 g/mol
LogP2.17
Rot. Bonds4

About 3-methoxy-1-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine

3-methoxy-1-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine (PubChem CID 106217181) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 3-methoxy-1-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-methoxy-1-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine
PubChem CID106217181
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name3-methoxy-1-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine
SMILESCOc1cccc(NC(C)c2cn[nH]c2)c1N
InChIInChI=1S/C12H16N4O/c1-8(9-6-14-15-7-9)16-10-4-3-5-11(17-2)12(10)13/h3-8,16H,13H2,1-2H3,(H,14,15)
InChIKeyPTUPDMOIYZXMGE-UHFFFAOYSA-N
XLogP2.17
TPSA75.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-N-[1-(1H-pyrazol-4-yl)ethyl]pyridine-2,6-diamine
CID 106215688
4-fluoro-2-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 106217155
4-chloro-2-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 106217068
4-bromo-3-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
CID 114265813
1-N-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine
CID 106217098
3-amino-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide
CID 106217149
4-(difluoromethoxy)-5-fluoro-2-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 106217128
6-N-[1-(1H-pyrazol-4-yl)ethyl]-1H-indazole-5,6-diamine
CID 114159574
4-amino-2-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106208333
methyl 3-amino-4-methoxy-5-[1-(1H-pyrazol-4-yl)ethylamino]thiophene-2-carboxylate
CID 106218962
4-N-[1-(1H-pyrazol-4-yl)ethyl]quinoline-3,4-diamine
CID 106217212
N-[1-(4-iodophenyl)ethyl]-2-methoxyaniline
CID 43757793

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 3-methoxy-1-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine (CID 106217181) is 3-methoxy-1-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 3-methoxy-1-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 3-methoxy-1-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine is COc1cccc(NC(C)c2cn[nH]c2)c1N.
What is the InChIKey of 3-methoxy-1-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine?
The InChIKey is PTUPDMOIYZXMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-8(9-6-14-15-7-9)16-10-4-3-5-11(17-2)12(10)13/h3-8,16H,13H2,1-2H3,(H,14,15).
What are the key properties of 3-methoxy-1-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine?
3-methoxy-1-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine has a molecular weight of 232.29 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 106217181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).