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

C13H17FN4O — CID 117038661

IUPAC5-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]-1H-pyrazol-3-amine
SMILESCCOc1ccc(N(C)Cc2cc(N)n[nH]2)cc1F
InChIInChI=1S/C13H17FN4O/c1-3-19-12-5-4-10(7-11(12)14)18(2)8-9-6-13(15)17-16-9/h4-7H,3,8H2,1-2H3,(H3,15,16,17)
InChIKeySETVVYUKSRJCBQ-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.17
Rot. Bonds5

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

5-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]-1H-pyrazol-3-amine (PubChem CID 117038661) has the molecular formula C13H17FN4O and a molecular weight of 264.30 g/mol. Its IUPAC name is 5-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]-1H-pyrazol-3-amine
PubChem CID117038661
Molecular FormulaC13H17FN4O
Molecular Weight264.30 g/mol
Exact Mass264.14
IUPAC Name5-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]-1H-pyrazol-3-amine
SMILESCCOc1ccc(N(C)Cc2cc(N)n[nH]2)cc1F
InChIInChI=1S/C13H17FN4O/c1-3-19-12-5-4-10(7-11(12)14)18(2)8-9-6-13(15)17-16-9/h4-7H,3,8H2,1-2H3,(H3,15,16,17)
InChIKeySETVVYUKSRJCBQ-UHFFFAOYSA-N
XLogP2.17
TPSA67.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.17
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

1-(4-ethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea
CID 935266
1-(2-ethoxyphenyl)-4-[(3-methyl-1H-pyrazol-5-yl)methyl]piperazine
CID 53193261
1-(4-fluoro-2-propan-2-yloxyphenyl)-4-[[5-[(2-methylidenepiperidin-1-yl)methyl]-1H-pyrazol-3-yl]methyl]piperazine
CID 18738377
1-(2-Fluoro-4-methoxyphenyl)-3-methylpyrazole-4,5-diamine
CID 68382317
2-[4-(1-Fluoroethoxy)phenyl]-5-methylpyrazol-3-amine
CID 71203699
1-[2-fluoro-4-[(3Z)-3-methoxyiminobutan-2-yl]oxyphenyl]pyrazol-3-amine
CID 117792599
1-[3-fluoro-4-[(3Z)-3-methoxyiminobutan-2-yl]oxyphenyl]pyrazol-3-amine
CID 117792612
3-{1-[4-(difluoromethoxy)phenyl]piperidin-4-yl}-1H-pyrazol-5-amine
CID 118020299
5-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]-1H-pyrazol-3-amine
CID 118020588
5-[(3R,4R)-1-[4-(difluoromethoxy)phenyl]-3-methylpiperidin-4-yl]-1H-pyrazol-3-amine
CID 118147738
5-Methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-amine
CID 130222471
3,5-Diamino-4-[(3-Fluoro-4-Methoxyphenyl)Hydrazono]Pyrazole
CID 135481803

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]-1H-pyrazol-3-amine?
The IUPAC name of 5-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]-1H-pyrazol-3-amine (CID 117038661) is 5-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]-1H-pyrazol-3-amine.
What is the SMILES notation for 5-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]-1H-pyrazol-3-amine?
The canonical SMILES for 5-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]-1H-pyrazol-3-amine is CCOc1ccc(N(C)Cc2cc(N)n[nH]2)cc1F.
What is the InChIKey of 5-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]-1H-pyrazol-3-amine?
The InChIKey is SETVVYUKSRJCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O/c1-3-19-12-5-4-10(7-11(12)14)18(2)8-9-6-13(15)17-16-9/h4-7H,3,8H2,1-2H3,(H3,15,16,17).
What are the key properties of 5-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]-1H-pyrazol-3-amine?
5-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]-1H-pyrazol-3-amine has a molecular weight of 264.30 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]-1H-pyrazol-3-amine is sourced from PubChem (CID 117038661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).