N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C19H17ClFN3O2 — CID 78894825

IUPACN-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1CNc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H17ClFN3O2/c1-12-16(19(20)24(23-12)15-5-2-13(21)3-6-15)11-22-14-4-7-17-18(10-14)26-9-8-25-17/h2-7,10,22H,8-9,11H2,1H3
InChIKeyAYVBDJLRVNVEDF-UHFFFAOYSA-N
MW373.82 g/mol
LogP4.36
Rot. Bonds4

About N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 78894825) has the molecular formula C19H17ClFN3O2 and a molecular weight of 373.82 g/mol. Its IUPAC name is N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID78894825
Molecular FormulaC19H17ClFN3O2
Molecular Weight373.82 g/mol
Exact Mass373.10
IUPAC NameN-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1CNc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H17ClFN3O2/c1-12-16(19(20)24(23-12)15-5-2-13(21)3-6-15)11-22-14-4-7-17-18(10-14)26-9-8-25-17/h2-7,10,22H,8-9,11H2,1H3
InChIKeyAYVBDJLRVNVEDF-UHFFFAOYSA-N
XLogP4.36
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2092894
5-chloro-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide
CID 16246576
5-chloro-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)-N,3-dimethylpyrazole-4-carboxamide
CID 24982536
(3S)-N-(3,4-dimethoxyphenyl)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]piperidin-3-amine
CID 29184784
1-[[2-(3-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 49803621
1-[[2-(3-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)urea
CID 70816648
4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluoro-N-methylaniline
CID 123569619
1-(2-chlorophenyl)-5-ethoxy-3-(trifluoromethyl)pyrazole;N-(4,5-dimethoxy-2-methylphenyl)formamide
CID 143695545
(Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2092895
3-{5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-1H-pyrazol-4-yl}-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 2714384
3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3944640
3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3993872

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 78894825) is N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is Cc1nn(-c2ccc(F)cc2)c(Cl)c1CNc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is AYVBDJLRVNVEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O2/c1-12-16(19(20)24(23-12)15-5-2-13(21)3-6-15)11-22-14-4-7-17-18(10-14)26-9-8-25-17/h2-7,10,22H,8-9,11H2,1H3.
What are the key properties of N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 373.82 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 78894825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).