N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C14H16N4O3 — CID 79531291

IUPACN-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCn1ncc(CNC(=O)C2COc3ccccc3O2)c1N
InChIInChI=1S/C14H16N4O3/c1-18-13(15)9(7-17-18)6-16-14(19)12-8-20-10-4-2-3-5-11(10)21-12/h2-5,7,12H,6,8,15H2,1H3,(H,16,19)
InChIKeyCCCDRMPCMUTIAS-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.46
Rot. Bonds3

About N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 79531291) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID79531291
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCn1ncc(CNC(=O)C2COc3ccccc3O2)c1N
InChIInChI=1S/C14H16N4O3/c1-18-13(15)9(7-17-18)6-16-14(19)12-8-20-10-4-2-3-5-11(10)21-12/h2-5,7,12H,6,8,15H2,1H3,(H,16,19)
InChIKeyCCCDRMPCMUTIAS-UHFFFAOYSA-N
XLogP0.46
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 115319686
N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2867490
(3R)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30379318
(3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1092700
(3S)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 25495848
(3S)-N-carbamoyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95354893
(3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97279541
N-[[2-(2-methylphenoxy)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 56749217
N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 45248847
N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 119407559
(3S)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94812085
(3R)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94353144

Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 79531291) is N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cn1ncc(CNC(=O)C2COc3ccccc3O2)c1N.
What is the InChIKey of N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is CCCDRMPCMUTIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-18-13(15)9(7-17-18)6-16-14(19)12-8-20-10-4-2-3-5-11(10)21-12/h2-5,7,12H,6,8,15H2,1H3,(H,16,19).
What are the key properties of N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 288.31 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 79531291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).