4-fluoro-5-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine

C12H15FN4 — CID 103590050

IUPAC4-fluoro-5-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine
SMILESCc1cc(NCc2cnn(C)c2)c(N)cc1F
InChIInChI=1S/C12H15FN4/c1-8-3-12(11(14)4-10(8)13)15-5-9-6-16-17(2)7-9/h3-4,6-7,15H,5,14H2,1-2H3
InChIKeyRHVILTUMNOOALC-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.06
Rot. Bonds3

About 4-fluoro-5-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine

4-fluoro-5-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine (PubChem CID 103590050) has the molecular formula C12H15FN4 and a molecular weight of 234.28 g/mol. Its IUPAC name is 4-fluoro-5-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-5-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine
PubChem CID103590050
Molecular FormulaC12H15FN4
Molecular Weight234.28 g/mol
Exact Mass234.13
IUPAC Name4-fluoro-5-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine
SMILESCc1cc(NCc2cnn(C)c2)c(N)cc1F
InChIInChI=1S/C12H15FN4/c1-8-3-12(11(14)4-10(8)13)15-5-9-6-16-17(2)7-9/h3-4,6-7,15H,5,14H2,1-2H3
InChIKeyRHVILTUMNOOALC-UHFFFAOYSA-N
XLogP2.06
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-fluoro-2-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine
CID 116735599
2-chloro-5-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine
CID 113334227
2-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine
CID 61350782
4-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3,4-diamine
CID 61350597
4-amino-3-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 113444132
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline
CID 63036476
6-amino-5-[(1-methylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one
CID 115425272
4-(difluoromethoxy)-5-fluoro-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 80684851
4-methoxy-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 62865764
4-fluoro-5-methyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine
CID 103590044
5-amino-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]benzenesulfonamide
CID 79896384
2,5-dichloro-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 28600263

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-fluoro-5-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine (CID 103590050) is 4-fluoro-5-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-5-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-5-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine is Cc1cc(NCc2cnn(C)c2)c(N)cc1F.
What is the InChIKey of 4-fluoro-5-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine?
The InChIKey is RHVILTUMNOOALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4/c1-8-3-12(11(14)4-10(8)13)15-5-9-6-16-17(2)7-9/h3-4,6-7,15H,5,14H2,1-2H3.
What are the key properties of 4-fluoro-5-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine?
4-fluoro-5-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine has a molecular weight of 234.28 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 103590050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).