4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethylamino)-3-methoxybenzoic acid

C15H17N3O3 — CID 146138133

IUPAC4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethylamino)-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NCc1cc2n(n1)CCC2
InChIInChI=1S/C15H17N3O3/c1-21-14-7-10(15(19)20)4-5-13(14)16-9-11-8-12-3-2-6-18(12)17-11/h4-5,7-8,16H,2-3,6,9H2,1H3,(H,19,20)
InChIKeyQQJNKDOTTXEIGV-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.15
Rot. Bonds5

About 4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethylamino)-3-methoxybenzoic acid

4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethylamino)-3-methoxybenzoic acid (PubChem CID 146138133) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethylamino)-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethylamino)-3-methoxybenzoic acid
PubChem CID146138133
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethylamino)-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NCc1cc2n(n1)CCC2
InChIInChI=1S/C15H17N3O3/c1-21-14-7-10(15(19)20)4-5-13(14)16-9-11-8-12-3-2-6-18(12)17-11/h4-5,7-8,16H,2-3,6,9H2,1H3,(H,19,20)
InChIKeyQQJNKDOTTXEIGV-UHFFFAOYSA-N
XLogP2.15
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethylamino)-3-methoxybenzoic acid?
The IUPAC name of 4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethylamino)-3-methoxybenzoic acid (CID 146138133) is 4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethylamino)-3-methoxybenzoic acid.
What is the SMILES notation for 4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethylamino)-3-methoxybenzoic acid?
The canonical SMILES for 4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethylamino)-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NCc1cc2n(n1)CCC2.
What is the InChIKey of 4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethylamino)-3-methoxybenzoic acid?
The InChIKey is QQJNKDOTTXEIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-21-14-7-10(15(19)20)4-5-13(14)16-9-11-8-12-3-2-6-18(12)17-11/h4-5,7-8,16H,2-3,6,9H2,1H3,(H,19,20).
What are the key properties of 4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethylamino)-3-methoxybenzoic acid?
4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethylamino)-3-methoxybenzoic acid has a molecular weight of 287.32 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethylamino)-3-methoxybenzoic acid is sourced from PubChem (CID 146138133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).