3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propylpyrazole-5-carboxylic acid

C16H18N2O4 — CID 82308463

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propylpyrazole-5-carboxylic acid
SMILESCCCn1nc(-c2ccc3c(c2)OCCCO3)cc1C(=O)O
InChIInChI=1S/C16H18N2O4/c1-2-6-18-13(16(19)20)10-12(17-18)11-4-5-14-15(9-11)22-8-3-7-21-14/h4-5,9-10H,2-3,6-8H2,1H3,(H,19,20)
InChIKeyYNTBOZHWNTVBBD-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.82
Rot. Bonds4

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propylpyrazole-5-carboxylic acid

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propylpyrazole-5-carboxylic acid (PubChem CID 82308463) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propylpyrazole-5-carboxylic acid
PubChem CID82308463
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propylpyrazole-5-carboxylic acid
SMILESCCCn1nc(-c2ccc3c(c2)OCCCO3)cc1C(=O)O
InChIInChI=1S/C16H18N2O4/c1-2-6-18-13(16(19)20)10-12(17-18)11-4-5-14-15(9-11)22-8-3-7-21-14/h4-5,9-10H,2-3,6-8H2,1H3,(H,19,20)
InChIKeyYNTBOZHWNTVBBD-UHFFFAOYSA-N
XLogP2.82
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methyl-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid
CID 84761159
3-(4-methoxy-3-propan-2-ylphenyl)-1-propylpyrazole-5-carboxylic acid
CID 82308466
3-(4-fluoro-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid
CID 84761156
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-1-yl]acetic acid
CID 82306789
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2-carboxylic acid
CID 79566785
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid
CID 91871967
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxylic acid
CID 82089762
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-propylpyrrole-3-carboxamide
CID 3853405
5-(1,3-benzodioxol-5-yl)-1-propyltriazole-4-carboxylic acid
CID 82204853
3-(2,4-dichlorophenyl)-1-propylpyrazole-5-carboxylic acid
CID 84761141
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]pyridazin-3-one
CID 146083867
3-(1,3-benzodioxol-5-yl)-1-ethyl-N-(4-methylphenyl)pyrazole-5-carboxamide
CID 46105428

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propylpyrazole-5-carboxylic acid (CID 82308463) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propylpyrazole-5-carboxylic acid is CCCn1nc(-c2ccc3c(c2)OCCCO3)cc1C(=O)O.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propylpyrazole-5-carboxylic acid?
The InChIKey is YNTBOZHWNTVBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-2-6-18-13(16(19)20)10-12(17-18)11-4-5-14-15(9-11)22-8-3-7-21-14/h4-5,9-10H,2-3,6-8H2,1H3,(H,19,20).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propylpyrazole-5-carboxylic acid?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propylpyrazole-5-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propylpyrazole-5-carboxylic acid is sourced from PubChem (CID 82308463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).