1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea

C25H25N5O4S — CID 90326730

IUPAC1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea
SMILESCCn1cc(-c2cccc(N(O)C(=O)Nc3ccc(S(=O)(=O)CC)cc3)c2)c(-c2ccncc2)n1
InChIInChI=1S/C25H25N5O4S/c1-3-29-17-23(24(28-29)18-12-14-26-15-13-18)19-6-5-7-21(16-19)30(32)25(31)27-20-8-10-22(11-9-20)35(33,34)4-2/h5-17,32H,3-4H2,1-2H3,(H,27,31)
InChIKeyHFTLUGYQYUXYDD-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.85
Rot. Bonds7

About 1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea

1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea (PubChem CID 90326730) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is 1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea.

Molecular Properties

Compound Name1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea
PubChem CID90326730
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC Name1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea
SMILESCCn1cc(-c2cccc(N(O)C(=O)Nc3ccc(S(=O)(=O)CC)cc3)c2)c(-c2ccncc2)n1
InChIInChI=1S/C25H25N5O4S/c1-3-29-17-23(24(28-29)18-12-14-26-15-13-18)19-6-5-7-21(16-19)30(32)25(31)27-20-8-10-22(11-9-20)35(33,34)4-2/h5-17,32H,3-4H2,1-2H3,(H,27,31)
InChIKeyHFTLUGYQYUXYDD-UHFFFAOYSA-N
XLogP4.85
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea?
The IUPAC name of 1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea (CID 90326730) is 1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea.
What is the SMILES notation for 1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea?
The canonical SMILES for 1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea is CCn1cc(-c2cccc(N(O)C(=O)Nc3ccc(S(=O)(=O)CC)cc3)c2)c(-c2ccncc2)n1.
What is the InChIKey of 1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea?
The InChIKey is HFTLUGYQYUXYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-3-29-17-23(24(28-29)18-12-14-26-15-13-18)19-6-5-7-21(16-19)30(32)25(31)27-20-8-10-22(11-9-20)35(33,34)4-2/h5-17,32H,3-4H2,1-2H3,(H,27,31).
What are the key properties of 1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea?
1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea has a molecular weight of 491.57 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea is sourced from PubChem (CID 90326730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).