[3,5-bis(4-methoxyanilino)pyrazol-1-yl]-phenylmethanone

C24H22N4O3 — CID 121238403

IUPAC[3,5-bis(4-methoxyanilino)pyrazol-1-yl]-phenylmethanone
SMILESCOc1ccc(Nc2cc(Nc3ccc(OC)cc3)n(C(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C24H22N4O3/c1-30-20-12-8-18(9-13-20)25-22-16-23(26-19-10-14-21(31-2)15-11-19)28(27-22)24(29)17-6-4-3-5-7-17/h3-16,26H,1-2H3,(H,25,27)
InChIKeyLWXXAMFJFGNQOU-UHFFFAOYSA-N
MW414.47 g/mol
LogP5.08
Rot. Bonds7

About [3,5-bis(4-methoxyanilino)pyrazol-1-yl]-phenylmethanone

[3,5-bis(4-methoxyanilino)pyrazol-1-yl]-phenylmethanone (PubChem CID 121238403) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is [3,5-bis(4-methoxyanilino)pyrazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3,5-bis(4-methoxyanilino)pyrazol-1-yl]-phenylmethanone
PubChem CID121238403
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name[3,5-bis(4-methoxyanilino)pyrazol-1-yl]-phenylmethanone
SMILESCOc1ccc(Nc2cc(Nc3ccc(OC)cc3)n(C(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C24H22N4O3/c1-30-20-12-8-18(9-13-20)25-22-16-23(26-19-10-14-21(31-2)15-11-19)28(27-22)24(29)17-6-4-3-5-7-17/h3-16,26H,1-2H3,(H,25,27)
InChIKeyLWXXAMFJFGNQOU-UHFFFAOYSA-N
XLogP5.08
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.47
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(4-methoxyanilino)pyrazol-1-yl]-phenylmethanone?
The IUPAC name of [3,5-bis(4-methoxyanilino)pyrazol-1-yl]-phenylmethanone (CID 121238403) is [3,5-bis(4-methoxyanilino)pyrazol-1-yl]-phenylmethanone.
What is the SMILES notation for [3,5-bis(4-methoxyanilino)pyrazol-1-yl]-phenylmethanone?
The canonical SMILES for [3,5-bis(4-methoxyanilino)pyrazol-1-yl]-phenylmethanone is COc1ccc(Nc2cc(Nc3ccc(OC)cc3)n(C(=O)c3ccccc3)n2)cc1.
What is the InChIKey of [3,5-bis(4-methoxyanilino)pyrazol-1-yl]-phenylmethanone?
The InChIKey is LWXXAMFJFGNQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-30-20-12-8-18(9-13-20)25-22-16-23(26-19-10-14-21(31-2)15-11-19)28(27-22)24(29)17-6-4-3-5-7-17/h3-16,26H,1-2H3,(H,25,27).
What are the key properties of [3,5-bis(4-methoxyanilino)pyrazol-1-yl]-phenylmethanone?
[3,5-bis(4-methoxyanilino)pyrazol-1-yl]-phenylmethanone has a molecular weight of 414.47 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(4-methoxyanilino)pyrazol-1-yl]-phenylmethanone is sourced from PubChem (CID 121238403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).