5-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine

C12H15FN4O — CID 117038634

IUPAC5-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine
SMILESCOc1ccc(N(C)Cc2cc(N)n[nH]2)cc1F
InChIInChI=1S/C12H15FN4O/c1-17(7-8-5-12(14)16-15-8)9-3-4-11(18-2)10(13)6-9/h3-6H,7H2,1-2H3,(H3,14,15,16)
InChIKeyVLYCFLQFFZSVBW-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.78
Rot. Bonds4

About 5-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine

5-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine (PubChem CID 117038634) has the molecular formula C12H15FN4O and a molecular weight of 250.28 g/mol. Its IUPAC name is 5-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine
PubChem CID117038634
Molecular FormulaC12H15FN4O
Molecular Weight250.28 g/mol
Exact Mass250.12
IUPAC Name5-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine
SMILESCOc1ccc(N(C)Cc2cc(N)n[nH]2)cc1F
InChIInChI=1S/C12H15FN4O/c1-17(7-8-5-12(14)16-15-8)9-3-4-11(18-2)10(13)6-9/h3-6H,7H2,1-2H3,(H3,14,15,16)
InChIKeyVLYCFLQFFZSVBW-UHFFFAOYSA-N
XLogP1.78
TPSA67.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[(4-Methoxyphenyl)hydrazono]-4h-pyrazole-3,5-diamine
CID 228619
5-Imino-4-((4-methoxyphenyl)diazenyl)-2-methyl-2,5-dihydro-1H-pyrazol-3-amine
CID 228622
5-Methyl-3-(4-trifluoromethoxy-phenylamino)-1H-pyrazole-4-carbonitrile
CID 10516983
4-(4-methoxyphenyl)-5-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-4H-1,2,4-triazol-3-yl hydrosulfide
CID 1000546
N-(4-methoxyphenyl)-3-methyl-4-nitro-1H-pyrazol-5-amine
CID 3104740
1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-amine
CID 5155686
3-methyl-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-amine
CID 706388
5-(4-Methoxyphenylamino)pyrazole
CID 14838491
1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(4-methoxyphenyl)piperazine
CID 29105712
1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(2-fluoro-4-methoxyphenyl)urea
CID 59557942
3-(1,1-difluoroethyl)-1-(4-methoxyphenyl)-1H-pyrazol-5-amine
CID 66875898
1-[4-(Methyloxy)phenyl]-3-(trifluoromethyl)-1H-pyrazol-5-amine
CID 67417359

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine?
The IUPAC name of 5-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine (CID 117038634) is 5-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine.
What is the SMILES notation for 5-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine?
The canonical SMILES for 5-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine is COc1ccc(N(C)Cc2cc(N)n[nH]2)cc1F.
What is the InChIKey of 5-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine?
The InChIKey is VLYCFLQFFZSVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O/c1-17(7-8-5-12(14)16-15-8)9-3-4-11(18-2)10(13)6-9/h3-6H,7H2,1-2H3,(H3,14,15,16).
What are the key properties of 5-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine?
5-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine has a molecular weight of 250.28 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine is sourced from PubChem (CID 117038634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).