(2S)-2-(3-fluorophenoxy)-N-(1H-pyrazol-5-ylmethyl)butan-1-amine

C14H18FN3O — CID 97022485

IUPAC(2S)-2-(3-fluorophenoxy)-N-(1H-pyrazol-5-ylmethyl)butan-1-amine
SMILESCC[C@@H](CNCc1ccn[nH]1)Oc1cccc(F)c1
InChIInChI=1S/C14H18FN3O/c1-2-13(10-16-9-12-6-7-17-18-12)19-14-5-3-4-11(15)8-14/h3-8,13,16H,2,9-10H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyDZEGTXSKLMYQJS-ZDUSSCGKSA-N
MW263.32 g/mol
LogP2.50
Rot. Bonds7

About (2S)-2-(3-fluorophenoxy)-N-(1H-pyrazol-5-ylmethyl)butan-1-amine

(2S)-2-(3-fluorophenoxy)-N-(1H-pyrazol-5-ylmethyl)butan-1-amine (PubChem CID 97022485) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is (2S)-2-(3-fluorophenoxy)-N-(1H-pyrazol-5-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name(2S)-2-(3-fluorophenoxy)-N-(1H-pyrazol-5-ylmethyl)butan-1-amine
PubChem CID97022485
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name(2S)-2-(3-fluorophenoxy)-N-(1H-pyrazol-5-ylmethyl)butan-1-amine
SMILESCC[C@@H](CNCc1ccn[nH]1)Oc1cccc(F)c1
InChIInChI=1S/C14H18FN3O/c1-2-13(10-16-9-12-6-7-17-18-12)19-14-5-3-4-11(15)8-14/h3-8,13,16H,2,9-10H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyDZEGTXSKLMYQJS-ZDUSSCGKSA-N
XLogP2.50
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1-phenoxyethyl)-1H-pyrazole
CID 4364910
1-[3-(3-fluorophenoxy)-2-hydroxypropyl]-3-(1H-pyrazol-5-ylmethyl)urea
CID 51084520
4-(2-ethoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboxamide
CID 51084991
N-[2-(4-fluorophenoxy)ethyl]-2-pyrazol-1-ylethanamine
CID 53626005
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine
CID 56817430
2-(2-methoxyanilino)-N-(1H-pyrazol-5-ylmethyl)acetamide
CID 71876342
2-(2,4-difluorophenoxy)-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]acetamide
CID 72922137
N-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazol-4-amine
CID 75450237
(3R,4R)-3-(3-fluorophenoxy)-4-methyl-1-(1H-pyrazol-5-ylmethyl)piperidin-4-ol
CID 110146335
2-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholine
CID 118741881
Sdccgsbi-0662923.P001
CID 134787278
5-[[3-(3,4-Difluorophenoxy)azetidin-1-yl]methyl]-1-methylpyrazole
CID 134793644

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-fluorophenoxy)-N-(1H-pyrazol-5-ylmethyl)butan-1-amine?
The IUPAC name of (2S)-2-(3-fluorophenoxy)-N-(1H-pyrazol-5-ylmethyl)butan-1-amine (CID 97022485) is (2S)-2-(3-fluorophenoxy)-N-(1H-pyrazol-5-ylmethyl)butan-1-amine.
What is the SMILES notation for (2S)-2-(3-fluorophenoxy)-N-(1H-pyrazol-5-ylmethyl)butan-1-amine?
The canonical SMILES for (2S)-2-(3-fluorophenoxy)-N-(1H-pyrazol-5-ylmethyl)butan-1-amine is CC[C@@H](CNCc1ccn[nH]1)Oc1cccc(F)c1.
What is the InChIKey of (2S)-2-(3-fluorophenoxy)-N-(1H-pyrazol-5-ylmethyl)butan-1-amine?
The InChIKey is DZEGTXSKLMYQJS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-2-13(10-16-9-12-6-7-17-18-12)19-14-5-3-4-11(15)8-14/h3-8,13,16H,2,9-10H2,1H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-(3-fluorophenoxy)-N-(1H-pyrazol-5-ylmethyl)butan-1-amine?
(2S)-2-(3-fluorophenoxy)-N-(1H-pyrazol-5-ylmethyl)butan-1-amine has a molecular weight of 263.32 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-fluorophenoxy)-N-(1H-pyrazol-5-ylmethyl)butan-1-amine is sourced from PubChem (CID 97022485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).