3-(1,3-benzodioxol-5-yl)-N-butan-2-yl-1H-pyrazole-5-carboxamide

C15H17N3O3 — CID 19513302

IUPAC3-(1,3-benzodioxol-5-yl)-N-butan-2-yl-1H-pyrazole-5-carboxamide
SMILESCCC(C)NC(=O)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C15H17N3O3/c1-3-9(2)16-15(19)12-7-11(17-18-12)10-4-5-13-14(6-10)21-8-20-13/h4-7,9H,3,8H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyMLMBEWDUPWLBSJ-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.33
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-N-butan-2-yl-1H-pyrazole-5-carboxamide

3-(1,3-benzodioxol-5-yl)-N-butan-2-yl-1H-pyrazole-5-carboxamide (PubChem CID 19513302) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-butan-2-yl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-butan-2-yl-1H-pyrazole-5-carboxamide
PubChem CID19513302
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-butan-2-yl-1H-pyrazole-5-carboxamide
SMILESCCC(C)NC(=O)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C15H17N3O3/c1-3-9(2)16-15(19)12-7-11(17-18-12)10-4-5-13-14(6-10)21-8-20-13/h4-7,9H,3,8H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyMLMBEWDUPWLBSJ-UHFFFAOYSA-N
XLogP2.33
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide
CID 853504
5-(1,3-benzodioxol-5-yl)-N-[(2R)-butan-2-yl]-1,2-oxazole-3-carboxamide
CID 41098515
3-(1,3-benzodioxol-5-yl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 122263513
3-(1,3-benzodioxol-5-yl)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19513463
3-(1,3-benzodioxol-5-yl)-N-[2-(4-ethyl-6-oxopyrimidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 71795159
N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxamide
CID 90549635
3-(1,3-benzodioxol-5-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1H-pyrazole-5-carboxamide
CID 19513466
3-(1,3-benzodioxol-5-yl)-N-[(2-ethylpyrazol-3-yl)methyl]-N-methyl-1H-pyrazole-5-carboxamide
CID 19515569
3-(1,3-benzodioxol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 19513308
3-(1,3-benzodioxol-5-yl)-N-[4-(difluoromethoxy)-2-methylphenyl]-1H-pyrazole-5-carboxamide
CID 19513359
3-(1,3-benzodioxol-5-yl)-N-(2-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19513234
3-(1,3-benzodioxol-5-yl)-N-[2-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 19513329

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-butan-2-yl-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-butan-2-yl-1H-pyrazole-5-carboxamide (CID 19513302) is 3-(1,3-benzodioxol-5-yl)-N-butan-2-yl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-butan-2-yl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-butan-2-yl-1H-pyrazole-5-carboxamide is CCC(C)NC(=O)c1cc(-c2ccc3c(c2)OCO3)n[nH]1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-butan-2-yl-1H-pyrazole-5-carboxamide?
The InChIKey is MLMBEWDUPWLBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-3-9(2)16-15(19)12-7-11(17-18-12)10-4-5-13-14(6-10)21-8-20-13/h4-7,9H,3,8H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-butan-2-yl-1H-pyrazole-5-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-butan-2-yl-1H-pyrazole-5-carboxamide has a molecular weight of 287.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-butan-2-yl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19513302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).