N-[[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]methyl]ethanamine

C21H29ClFN3O — CID 137426794

IUPACN-[[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]methyl]ethanamine
SMILESCCNCc1cc(OCc2cc(Cl)ccc2F)n(C(C)C2CCCCC2)n1
InChIInChI=1S/C21H29ClFN3O/c1-3-24-13-19-12-21(27-14-17-11-18(22)9-10-20(17)23)26(25-19)15(2)16-7-5-4-6-8-16/h9-12,15-16,24H,3-8,13-14H2,1-2H3
InChIKeyJNZRRJZYSFRPKL-UHFFFAOYSA-N
MW393.93 g/mol
LogP5.51
Rot. Bonds8

About N-[[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]methyl]ethanamine

N-[[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]methyl]ethanamine (PubChem CID 137426794) has the molecular formula C21H29ClFN3O and a molecular weight of 393.93 g/mol. Its IUPAC name is N-[[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]methyl]ethanamine
PubChem CID137426794
Molecular FormulaC21H29ClFN3O
Molecular Weight393.93 g/mol
Exact Mass393.20
IUPAC NameN-[[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]methyl]ethanamine
SMILESCCNCc1cc(OCc2cc(Cl)ccc2F)n(C(C)C2CCCCC2)n1
InChIInChI=1S/C21H29ClFN3O/c1-3-24-13-19-12-21(27-14-17-11-18(22)9-10-20(17)23)26(25-19)15(2)16-7-5-4-6-8-16/h9-12,15-16,24H,3-8,13-14H2,1-2H3
InChIKeyJNZRRJZYSFRPKL-UHFFFAOYSA-N
XLogP5.51
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.93
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]methyl]ethanamine?
The IUPAC name of N-[[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]methyl]ethanamine (CID 137426794) is N-[[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]methyl]ethanamine is CCNCc1cc(OCc2cc(Cl)ccc2F)n(C(C)C2CCCCC2)n1.
What is the InChIKey of N-[[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]methyl]ethanamine?
The InChIKey is JNZRRJZYSFRPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClFN3O/c1-3-24-13-19-12-21(27-14-17-11-18(22)9-10-20(17)23)26(25-19)15(2)16-7-5-4-6-8-16/h9-12,15-16,24H,3-8,13-14H2,1-2H3.
What are the key properties of N-[[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]methyl]ethanamine?
N-[[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]methyl]ethanamine has a molecular weight of 393.93 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 137426794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).