1-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine

C14H17ClFN3 — CID 103041249

IUPAC1-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1cnn(Cc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C14H17ClFN3/c1-3-14(17-2)11-7-18-19(9-11)8-10-4-5-13(16)12(15)6-10/h4-7,9,14,17H,3,8H2,1-2H3
InChIKeyLGZMLFDFTWAROO-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.39
Rot. Bonds5

About 1-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine

1-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine (PubChem CID 103041249) has the molecular formula C14H17ClFN3 and a molecular weight of 281.76 g/mol. Its IUPAC name is 1-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name1-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine
PubChem CID103041249
Molecular FormulaC14H17ClFN3
Molecular Weight281.76 g/mol
Exact Mass281.11
IUPAC Name1-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1cnn(Cc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C14H17ClFN3/c1-3-14(17-2)11-7-18-19(9-11)8-10-4-5-13(16)12(15)6-10/h4-7,9,14,17H,3,8H2,1-2H3
InChIKeyLGZMLFDFTWAROO-UHFFFAOYSA-N
XLogP3.39
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propan-1-ol
CID 103041267
1-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine
CID 105408692
N-methyl-1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propan-1-amine
CID 62731616
N-methyl-1-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]propan-1-amine
CID 55109269
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-methylpropan-1-amine
CID 62729791
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-N-propylpropan-1-amine
CID 62731798
1-[(4-chlorophenyl)methyl]-4-(1-chloropropyl)pyrazole
CID 55109177
1-(3-chloro-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine
CID 55181977
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 107883348
2-(3-chloro-4-fluorophenyl)-1-(4-chlorophenyl)-N-methylethanamine
CID 103039760
1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]propan-1-amine
CID 62730081
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine
CID 62729801

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine?
The IUPAC name of 1-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine (CID 103041249) is 1-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 1-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine?
The canonical SMILES for 1-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine is CCC(NC)c1cnn(Cc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 1-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine?
The InChIKey is LGZMLFDFTWAROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3/c1-3-14(17-2)11-7-18-19(9-11)8-10-4-5-13(16)12(15)6-10/h4-7,9,14,17H,3,8H2,1-2H3.
What are the key properties of 1-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine?
1-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine has a molecular weight of 281.76 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 103041249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).