N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-amine

C18H24FN3O — CID 138053146

IUPACN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-amine
SMILESCCn1cc(CNC2CC(C)(C)Oc3cc(F)ccc32)c(C)n1
InChIInChI=1S/C18H24FN3O/c1-5-22-11-13(12(2)21-22)10-20-16-9-18(3,4)23-17-8-14(19)6-7-15(16)17/h6-8,11,16,20H,5,9-10H2,1-4H3
InChIKeyRILPDOJQEQYHJH-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.74
Rot. Bonds4

About N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-amine

N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-amine (PubChem CID 138053146) has the molecular formula C18H24FN3O and a molecular weight of 317.41 g/mol. Its IUPAC name is N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-amine.

Molecular Properties

Compound NameN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-amine
PubChem CID138053146
Molecular FormulaC18H24FN3O
Molecular Weight317.41 g/mol
Exact Mass317.19
IUPAC NameN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-amine
SMILESCCn1cc(CNC2CC(C)(C)Oc3cc(F)ccc32)c(C)n1
InChIInChI=1S/C18H24FN3O/c1-5-22-11-13(12(2)21-22)10-20-16-9-18(3,4)23-17-8-14(19)6-7-15(16)17/h6-8,11,16,20H,5,9-10H2,1-4H3
InChIKeyRILPDOJQEQYHJH-UHFFFAOYSA-N
XLogP3.74
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-amine?
The IUPAC name of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-amine (CID 138053146) is N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-amine.
What is the SMILES notation for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-amine?
The canonical SMILES for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-amine is CCn1cc(CNC2CC(C)(C)Oc3cc(F)ccc32)c(C)n1.
What is the InChIKey of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-amine?
The InChIKey is RILPDOJQEQYHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O/c1-5-22-11-13(12(2)21-22)10-20-16-9-18(3,4)23-17-8-14(19)6-7-15(16)17/h6-8,11,16,20H,5,9-10H2,1-4H3.
What are the key properties of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-amine?
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-amine has a molecular weight of 317.41 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-amine is sourced from PubChem (CID 138053146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).