3-[2-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethoxy]benzoic acid

C19H25N3O3 — CID 138021355

IUPAC3-[2-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethoxy]benzoic acid
SMILESCC(C)(C)c1cc2n(n1)CCN(CCOc1cccc(C(=O)O)c1)C2
InChIInChI=1S/C19H25N3O3/c1-19(2,3)17-12-15-13-21(7-8-22(15)20-17)9-10-25-16-6-4-5-14(11-16)18(23)24/h4-6,11-12H,7-10,13H2,1-3H3,(H,23,24)
InChIKeySCKMDFJNYUYKFH-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.77
Rot. Bonds5

About 3-[2-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethoxy]benzoic acid

3-[2-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethoxy]benzoic acid (PubChem CID 138021355) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-[2-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethoxy]benzoic acid
PubChem CID138021355
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name3-[2-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethoxy]benzoic acid
SMILESCC(C)(C)c1cc2n(n1)CCN(CCOc1cccc(C(=O)O)c1)C2
InChIInChI=1S/C19H25N3O3/c1-19(2,3)17-12-15-13-21(7-8-22(15)20-17)9-10-25-16-6-4-5-14(11-16)18(23)24/h4-6,11-12H,7-10,13H2,1-3H3,(H,23,24)
InChIKeySCKMDFJNYUYKFH-UHFFFAOYSA-N
XLogP2.77
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Fluoro-3-(3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propoxy)benzoic acid
CID 139507742
2-(3,5-Dimethyl-1-pyrazolyl)-1-[3-[oxo-(3-propan-2-yloxyphenyl)methyl]-1-piperidinyl]ethanone
CID 16190091
{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(3-isopropoxyphenyl)methanone
CID 16191881
5,5-Dimethyl-2-phenylmethoxy-6,7-dihydropyrazolo[1,5-a]pyridin-4-one
CID 118706954
3-[3,5-Diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzamide
CID 45486837
3-[5-(3-ethoxybenzoyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56896018
Methyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]-3-methoxybenzoate
CID 75422749
Methyl 5-[3-(3-methoxyphenyl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50959311
(3-methoxyphenyl)-[1-methyl-3-[(2-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 50832561
(3-methoxyphenyl)-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 50832706
[1-(cyclopropylmethyl)-3-(methoxymethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl](3-methoxyphenyl)methanone
CID 71837257
6-(Phenoxymethyl)-2-phenyl-6,7-dihydro-4h-pyrazolo[5,1-c][1,4]oxazin-4-one
CID 24767536

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethoxy]benzoic acid (CID 138021355) is 3-[2-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethoxy]benzoic acid is CC(C)(C)c1cc2n(n1)CCN(CCOc1cccc(C(=O)O)c1)C2.
What is the InChIKey of 3-[2-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethoxy]benzoic acid?
The InChIKey is SCKMDFJNYUYKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-19(2,3)17-12-15-13-21(7-8-22(15)20-17)9-10-25-16-6-4-5-14(11-16)18(23)24/h4-6,11-12H,7-10,13H2,1-3H3,(H,23,24).
What are the key properties of 3-[2-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethoxy]benzoic acid?
3-[2-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethoxy]benzoic acid has a molecular weight of 343.43 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethoxy]benzoic acid is sourced from PubChem (CID 138021355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).