(1S)-1-(4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylmethanamine

C18H20FN3OS — CID 52536040

IUPAC(1S)-1-(4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylmethanamine
SMILESCOc1c(CN[C@@H](c2ccc(F)cc2)c2cccs2)c(C)nn1C
InChIInChI=1S/C18H20FN3OS/c1-12-15(18(23-3)22(2)21-12)11-20-17(16-5-4-10-24-16)13-6-8-14(19)9-7-13/h4-10,17,20H,11H2,1-3H3/t17-/m0/s1
InChIKeyASGJHWIDEIXTLH-KRWDZBQOSA-N
MW345.44 g/mol
LogP3.82
Rot. Bonds6

About (1S)-1-(4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylmethanamine

(1S)-1-(4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylmethanamine (PubChem CID 52536040) has the molecular formula C18H20FN3OS and a molecular weight of 345.44 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound Name(1S)-1-(4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylmethanamine
PubChem CID52536040
Molecular FormulaC18H20FN3OS
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC Name(1S)-1-(4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylmethanamine
SMILESCOc1c(CN[C@@H](c2ccc(F)cc2)c2cccs2)c(C)nn1C
InChIInChI=1S/C18H20FN3OS/c1-12-15(18(23-3)22(2)21-12)11-20-17(16-5-4-10-24-16)13-6-8-14(19)9-7-13/h4-10,17,20H,11H2,1-3H3/t17-/m0/s1
InChIKeyASGJHWIDEIXTLH-KRWDZBQOSA-N
XLogP3.82
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylmethanamine?
The IUPAC name of (1S)-1-(4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylmethanamine (CID 52536040) is (1S)-1-(4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylmethanamine.
What is the SMILES notation for (1S)-1-(4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylmethanamine?
The canonical SMILES for (1S)-1-(4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylmethanamine is COc1c(CN[C@@H](c2ccc(F)cc2)c2cccs2)c(C)nn1C.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylmethanamine?
The InChIKey is ASGJHWIDEIXTLH-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20FN3OS/c1-12-15(18(23-3)22(2)21-12)11-20-17(16-5-4-10-24-16)13-6-8-14(19)9-7-13/h4-10,17,20H,11H2,1-3H3/t17-/m0/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylmethanamine?
(1S)-1-(4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylmethanamine has a molecular weight of 345.44 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 52536040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).