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

C20H27ClFN3O2 — CID 138375380

IUPAC1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-[(1-methoxycyclohexyl)methyl]pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2cc(Cl)ccc2F)n(CC2(OC)CCCCC2)n1
InChIInChI=1S/C20H27ClFN3O2/c1-23-12-17-11-19(27-13-15-10-16(21)6-7-18(15)22)25(24-17)14-20(26-2)8-4-3-5-9-20/h6-7,10-11,23H,3-5,8-9,12-14H2,1-2H3
InChIKeyPAJFRUWRZJZCIC-UHFFFAOYSA-N
MW395.91 g/mol
LogP4.32
Rot. Bonds8

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

1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-[(1-methoxycyclohexyl)methyl]pyrazol-3-yl]-N-methylmethanamine (PubChem CID 138375380) has the molecular formula C20H27ClFN3O2 and a molecular weight of 395.91 g/mol. Its IUPAC name is 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-[(1-methoxycyclohexyl)methyl]pyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-[(1-methoxycyclohexyl)methyl]pyrazol-3-yl]-N-methylmethanamine
PubChem CID138375380
Molecular FormulaC20H27ClFN3O2
Molecular Weight395.91 g/mol
Exact Mass395.18
IUPAC Name1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-[(1-methoxycyclohexyl)methyl]pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2cc(Cl)ccc2F)n(CC2(OC)CCCCC2)n1
InChIInChI=1S/C20H27ClFN3O2/c1-23-12-17-11-19(27-13-15-10-16(21)6-7-18(15)22)25(24-17)14-20(26-2)8-4-3-5-9-20/h6-7,10-11,23H,3-5,8-9,12-14H2,1-2H3
InChIKeyPAJFRUWRZJZCIC-UHFFFAOYSA-N
XLogP4.32
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-[(1-methoxycyclohexyl)methyl]pyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-[(1-methoxycyclohexyl)methyl]pyrazol-3-yl]-N-methylmethanamine (CID 138375380) is 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-[(1-methoxycyclohexyl)methyl]pyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-[(1-methoxycyclohexyl)methyl]pyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-[(1-methoxycyclohexyl)methyl]pyrazol-3-yl]-N-methylmethanamine is CNCc1cc(OCc2cc(Cl)ccc2F)n(CC2(OC)CCCCC2)n1.
What is the InChIKey of 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-[(1-methoxycyclohexyl)methyl]pyrazol-3-yl]-N-methylmethanamine?
The InChIKey is PAJFRUWRZJZCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClFN3O2/c1-23-12-17-11-19(27-13-15-10-16(21)6-7-18(15)22)25(24-17)14-20(26-2)8-4-3-5-9-20/h6-7,10-11,23H,3-5,8-9,12-14H2,1-2H3.
What are the key properties of 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-[(1-methoxycyclohexyl)methyl]pyrazol-3-yl]-N-methylmethanamine?
1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-[(1-methoxycyclohexyl)methyl]pyrazol-3-yl]-N-methylmethanamine has a molecular weight of 395.91 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-[(1-methoxycyclohexyl)methyl]pyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 138375380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).