N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-methoxy-1-methylpyrazole-4-carboxamide

C18H23N3O4 — CID 100730912

IUPACN-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-methoxy-1-methylpyrazole-4-carboxamide
SMILESCOc1ccc2c(c1)CCC[C@@]2(O)CNC(=O)c1cn(C)nc1OC
InChIInChI=1S/C18H23N3O4/c1-21-10-14(17(20-21)25-3)16(22)19-11-18(23)8-4-5-12-9-13(24-2)6-7-15(12)18/h6-7,9-10,23H,4-5,8,11H2,1-3H3,(H,19,22)/t18-/m1/s1
InChIKeyCDZLEPIJSJNGPF-GOSISDBHSA-N
MW345.40 g/mol
LogP1.39
Rot. Bonds5

About N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-methoxy-1-methylpyrazole-4-carboxamide

N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-methoxy-1-methylpyrazole-4-carboxamide (PubChem CID 100730912) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-methoxy-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-methoxy-1-methylpyrazole-4-carboxamide
PubChem CID100730912
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC NameN-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-methoxy-1-methylpyrazole-4-carboxamide
SMILESCOc1ccc2c(c1)CCC[C@@]2(O)CNC(=O)c1cn(C)nc1OC
InChIInChI=1S/C18H23N3O4/c1-21-10-14(17(20-21)25-3)16(22)19-11-18(23)8-4-5-12-9-13(24-2)6-7-15(12)18/h6-7,9-10,23H,4-5,8,11H2,1-3H3,(H,19,22)/t18-/m1/s1
InChIKeyCDZLEPIJSJNGPF-GOSISDBHSA-N
XLogP1.39
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-methoxy-1-methylpyrazole-4-carboxamide (CID 100730912) is N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-methoxy-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-methoxy-1-methylpyrazole-4-carboxamide is COc1ccc2c(c1)CCC[C@@]2(O)CNC(=O)c1cn(C)nc1OC.
What is the InChIKey of N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The InChIKey is CDZLEPIJSJNGPF-GOSISDBHSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-21-10-14(17(20-21)25-3)16(22)19-11-18(23)8-4-5-12-9-13(24-2)6-7-15(12)18/h6-7,9-10,23H,4-5,8,11H2,1-3H3,(H,19,22)/t18-/m1/s1.
What are the key properties of N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-methoxy-1-methylpyrazole-4-carboxamide has a molecular weight of 345.40 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-methoxy-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 100730912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).