4-bromo-5-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

C17H18BrN3O3 — CID 48590148

IUPAC4-bromo-5-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide
SMILESCN(CC1COc2ccccc2O1)C(=O)c1n[nH]c(C2CC2)c1Br
InChIInChI=1S/C17H18BrN3O3/c1-21(8-11-9-23-12-4-2-3-5-13(12)24-11)17(22)16-14(18)15(19-20-16)10-6-7-10/h2-5,10-11H,6-9H2,1H3,(H,19,20)
InChIKeyHBKLRWKBHFRMNN-UHFFFAOYSA-N
MW392.25 g/mol
LogP2.96
Rot. Bonds4

About 4-bromo-5-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

4-bromo-5-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide (PubChem CID 48590148) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is 4-bromo-5-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-5-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide
PubChem CID48590148
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC Name4-bromo-5-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide
SMILESCN(CC1COc2ccccc2O1)C(=O)c1n[nH]c(C2CC2)c1Br
InChIInChI=1S/C17H18BrN3O3/c1-21(8-11-9-23-12-4-2-3-5-13(12)24-11)17(22)16-14(18)15(19-20-16)10-6-7-10/h2-5,10-11H,6-9H2,1H3,(H,19,20)
InChIKeyHBKLRWKBHFRMNN-UHFFFAOYSA-N
XLogP2.96
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 27793935
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpyrazine-2-carboxamide
CID 42942619
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylisoquinoline-1-carboxamide
CID 95148453
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
4,5-dibromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylthiophene-2-carboxamide
CID 51716440
5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylfuran-2-carboxamide
CID 31984678
4-bromo-5-cyclopropyl-N-[(4-methoxyphenyl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
CID 48589989
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 40633418
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-iodo-N-methylbenzamide
CID 112791992
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,4-difluoro-N-methylbenzamide
CID 51144824
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide
CID 55597940
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-N-methylbenzamide
CID 51144792

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-5-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide (CID 48590148) is 4-bromo-5-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-5-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-5-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide is CN(CC1COc2ccccc2O1)C(=O)c1n[nH]c(C2CC2)c1Br.
What is the InChIKey of 4-bromo-5-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is HBKLRWKBHFRMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c1-21(8-11-9-23-12-4-2-3-5-13(12)24-11)17(22)16-14(18)15(19-20-16)10-6-7-10/h2-5,10-11H,6-9H2,1H3,(H,19,20).
What are the key properties of 4-bromo-5-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide?
4-bromo-5-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 392.25 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 48590148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).