5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide

C15H13N3O3 — CID 24633339

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide
SMILESC#CCNC(=O)c1cn[nH]c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13N3O3/c1-2-5-16-15(19)11-9-17-18-14(11)10-3-4-12-13(8-10)21-7-6-20-12/h1,3-4,8-9H,5-7H2,(H,16,19)(H,17,18)
InChIKeyHQUJQMXGMKDCRX-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.21
Rot. Bonds3

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide (PubChem CID 24633339) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide
PubChem CID24633339
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide
SMILESC#CCNC(=O)c1cn[nH]c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13N3O3/c1-2-5-16-15(19)11-9-17-18-14(11)10-3-4-12-13(8-10)21-7-6-20-12/h1,3-4,8-9H,5-7H2,(H,16,19)(H,17,18)
InChIKeyHQUJQMXGMKDCRX-UHFFFAOYSA-N
XLogP1.21
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxamide
CID 17438402
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(ethylamino)-1-oxopropan-2-yl]-1H-pyrazole-4-carboxamide
CID 24595734
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 26022060
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 41430533
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(tetrazol-2-yl)ethyl]-1H-pyrazole-4-carboxamide
CID 126800265
5-(1,3-benzodioxol-5-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1H-pyrazole-4-carboxamide
CID 167763759
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1H-pyrazole-4-carboxamide
CID 24640740
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethoxyphenyl)-1H-pyrazole-4-carboxamide
CID 17457550
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-iodo-4-methylphenyl)-1H-pyrazole-4-carboxamide
CID 24648594
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(furan-2-yl)ethyl]-1H-pyrazole-4-carboxamide
CID 94566157
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid
CID 28948711
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-1H-pyrazole-4-carboxamide
CID 30538790

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide (CID 24633339) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide is C#CCNC(=O)c1cn[nH]c1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide?
The InChIKey is HQUJQMXGMKDCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-2-5-16-15(19)11-9-17-18-14(11)10-3-4-12-13(8-10)21-7-6-20-12/h1,3-4,8-9H,5-7H2,(H,16,19)(H,17,18).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide has a molecular weight of 283.29 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 24633339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).