(1-ethylpyrazol-4-yl)-[(4-fluorophenyl)methylamino]methanol

C13H16FN3O — CID 171362194

IUPAC(1-ethylpyrazol-4-yl)-[(4-fluorophenyl)methylamino]methanol
SMILESCCn1cc(C(O)NCc2ccc(F)cc2)cn1
InChIInChI=1S/C13H16FN3O/c1-2-17-9-11(8-16-17)13(18)15-7-10-3-5-12(14)6-4-10/h3-6,8-9,13,15,18H,2,7H2,1H3
InChIKeyWVMFSHIOJCZFNA-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.82
Rot. Bonds5

About (1-ethylpyrazol-4-yl)-[(4-fluorophenyl)methylamino]methanol

(1-ethylpyrazol-4-yl)-[(4-fluorophenyl)methylamino]methanol (PubChem CID 171362194) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is (1-ethylpyrazol-4-yl)-[(4-fluorophenyl)methylamino]methanol.

Molecular Properties

Compound Name(1-ethylpyrazol-4-yl)-[(4-fluorophenyl)methylamino]methanol
PubChem CID171362194
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name(1-ethylpyrazol-4-yl)-[(4-fluorophenyl)methylamino]methanol
SMILESCCn1cc(C(O)NCc2ccc(F)cc2)cn1
InChIInChI=1S/C13H16FN3O/c1-2-17-9-11(8-16-17)13(18)15-7-10-3-5-12(14)6-4-10/h3-6,8-9,13,15,18H,2,7H2,1H3
InChIKeyWVMFSHIOJCZFNA-UHFFFAOYSA-N
XLogP1.82
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

((1-benzyl-1H-pyrazol-4-yl)methyl)(methyl)amine
CID 7131412
(1-Benzyl-5-methyl-1h-pyrazol-4-yl)methanol
CID 66437900
N-[(2-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 53614786
1-(3,4-Difluorophenyl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanol
CID 53621988
Sdccgsbi-0114811.P001
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CID 155119483
[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methanol
CID 21770104
{1-[(4-bromophenyl)methyl]-1H-pyrazol-4-yl}methanol
CID 50990667
(1-(2-phenylethyl)-1H-pyrazol-4-yl)methanol
CID 62730543
2-{1-(2-fluorobenzyl)-4-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-2-piperazinyl}ethanol
CID 45175484
2-{1-(4-fluorobenzyl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-piperazinyl}ethanol
CID 45248604
2-{1-(3,4-difluorobenzyl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-piperazinyl}ethanol
CID 45251943

Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-4-yl)-[(4-fluorophenyl)methylamino]methanol?
The IUPAC name of (1-ethylpyrazol-4-yl)-[(4-fluorophenyl)methylamino]methanol (CID 171362194) is (1-ethylpyrazol-4-yl)-[(4-fluorophenyl)methylamino]methanol.
What is the SMILES notation for (1-ethylpyrazol-4-yl)-[(4-fluorophenyl)methylamino]methanol?
The canonical SMILES for (1-ethylpyrazol-4-yl)-[(4-fluorophenyl)methylamino]methanol is CCn1cc(C(O)NCc2ccc(F)cc2)cn1.
What is the InChIKey of (1-ethylpyrazol-4-yl)-[(4-fluorophenyl)methylamino]methanol?
The InChIKey is WVMFSHIOJCZFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-2-17-9-11(8-16-17)13(18)15-7-10-3-5-12(14)6-4-10/h3-6,8-9,13,15,18H,2,7H2,1H3.
What are the key properties of (1-ethylpyrazol-4-yl)-[(4-fluorophenyl)methylamino]methanol?
(1-ethylpyrazol-4-yl)-[(4-fluorophenyl)methylamino]methanol has a molecular weight of 249.29 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-4-yl)-[(4-fluorophenyl)methylamino]methanol is sourced from PubChem (CID 171362194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).