N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-3,4-dihydro-2H-chromen-4-amine

C21H23N3O2 — CID 51104760

IUPACN-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
SMILESCc1nn(C)c(Oc2ccccc2)c1CNC1CCOc2ccccc21
InChIInChI=1S/C21H23N3O2/c1-15-18(21(24(2)23-15)26-16-8-4-3-5-9-16)14-22-19-12-13-25-20-11-7-6-10-17(19)20/h3-11,19,22H,12-14H2,1-2H3
InChIKeyJUNMWAUTFSUQAH-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.13
Rot. Bonds5

About N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-3,4-dihydro-2H-chromen-4-amine

N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-3,4-dihydro-2H-chromen-4-amine (PubChem CID 51104760) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound NameN-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
PubChem CID51104760
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC NameN-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
SMILESCc1nn(C)c(Oc2ccccc2)c1CNC1CCOc2ccccc21
InChIInChI=1S/C21H23N3O2/c1-15-18(21(24(2)23-15)26-16-8-4-3-5-9-16)14-22-19-12-13-25-20-11-7-6-10-17(19)20/h3-11,19,22H,12-14H2,1-2H3
InChIKeyJUNMWAUTFSUQAH-UHFFFAOYSA-N
XLogP4.13
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-3,4-dihydro-2H-chromen-4-amine (CID 51104760) is N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-3,4-dihydro-2H-chromen-4-amine is Cc1nn(C)c(Oc2ccccc2)c1CNC1CCOc2ccccc21.
What is the InChIKey of N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is JUNMWAUTFSUQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-15-18(21(24(2)23-15)26-16-8-4-3-5-9-16)14-22-19-12-13-25-20-11-7-6-10-17(19)20/h3-11,19,22H,12-14H2,1-2H3.
What are the key properties of N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-3,4-dihydro-2H-chromen-4-amine?
N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 349.43 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 51104760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).