4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)aniline

C17H23FN4O — CID 58964271

IUPAC4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)aniline
SMILESCn1nccc1-c1cc(N)ccc1OCCN1CCC(F)CC1
InChIInChI=1S/C17H23FN4O/c1-21-16(4-7-20-21)15-12-14(19)2-3-17(15)23-11-10-22-8-5-13(18)6-9-22/h2-4,7,12-13H,5-6,8-11,19H2,1H3
InChIKeyHMYRNEANEDHIOE-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.48
Rot. Bonds5

About 4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)aniline

4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)aniline (PubChem CID 58964271) has the molecular formula C17H23FN4O and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)aniline.

Molecular Properties

Compound Name4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)aniline
PubChem CID58964271
Molecular FormulaC17H23FN4O
Molecular Weight318.40 g/mol
Exact Mass318.19
IUPAC Name4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)aniline
SMILESCn1nccc1-c1cc(N)ccc1OCCN1CCC(F)CC1
InChIInChI=1S/C17H23FN4O/c1-21-16(4-7-20-21)15-12-14(19)2-3-17(15)23-11-10-22-8-5-13(18)6-9-22/h2-4,7,12-13H,5-6,8-11,19H2,1H3
InChIKeyHMYRNEANEDHIOE-UHFFFAOYSA-N
XLogP2.48
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Temanogrel
CID 25177971
1-(3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-3-(2,4-difluorophenyl)urea
CID 11497283
[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-3-trifluoromethyl-benzamide
CID 11612277
1-(3-(4-chloro-1-methyl-1H-pyrazol-5-yl)-4-(2-morpholinoethoxy)phenyl)-3-(2,4-difluorophenyl)urea
CID 44555382
1-(4-(2-(1,4-oxazepan-4-yl)ethoxy)-3-(1-methyl-1H-pyrazol-5-yl)phenyl)-3-(4-chlorophenyl)urea
CID 45486653
1-(3-(4-chloro-1-methyl-1H-pyrazol-5-yl)-4-(2-morpholinoethoxy)phenyl)-3-(4-chlorophenyl)urea
CID 45486656
1-(4-methoxyphenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)urea
CID 45486657
1-(3-fluorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-morpholinoethoxy)phenyl)urea
CID 45486658
1-(3-chlorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)urea
CID 45486664
1-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 45486665
1-(3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-3-(4-fluorophenyl)urea
CID 45486671
1-(3-fluorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)urea
CID 45486672

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)aniline?
The IUPAC name of 4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)aniline (CID 58964271) is 4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)aniline.
What is the SMILES notation for 4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)aniline?
The canonical SMILES for 4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)aniline is Cn1nccc1-c1cc(N)ccc1OCCN1CCC(F)CC1.
What is the InChIKey of 4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)aniline?
The InChIKey is HMYRNEANEDHIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O/c1-21-16(4-7-20-21)15-12-14(19)2-3-17(15)23-11-10-22-8-5-13(18)6-9-22/h2-4,7,12-13H,5-6,8-11,19H2,1H3.
What are the key properties of 4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)aniline?
4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)aniline has a molecular weight of 318.40 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)aniline is sourced from PubChem (CID 58964271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).