1-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-(4-methylphenyl)sulfonylurea

C23H26FN5O4S — CID 2747274

IUPAC1-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)NNC(=O)c2cc(C(C)(C)C)nn2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C23H26FN5O4S/c1-15-5-11-18(12-6-15)34(32,33)28-22(31)26-25-21(30)19-13-20(23(2,3)4)27-29(19)14-16-7-9-17(24)10-8-16/h5-13H,14H2,1-4H3,(H,25,30)(H2,26,28,31)
InChIKeyBBCCDOVSFRSFDH-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.01
Rot. Bonds5

About 1-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-(4-methylphenyl)sulfonylurea

1-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-(4-methylphenyl)sulfonylurea (PubChem CID 2747274) has the molecular formula C23H26FN5O4S and a molecular weight of 487.56 g/mol. Its IUPAC name is 1-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-(4-methylphenyl)sulfonylurea
PubChem CID2747274
Molecular FormulaC23H26FN5O4S
Molecular Weight487.56 g/mol
Exact Mass487.17
IUPAC Name1-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)NNC(=O)c2cc(C(C)(C)C)nn2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C23H26FN5O4S/c1-15-5-11-18(12-6-15)34(32,33)28-22(31)26-25-21(30)19-13-20(23(2,3)4)27-29(19)14-16-7-9-17(24)10-8-16/h5-13H,14H2,1-4H3,(H,25,30)(H2,26,28,31)
InChIKeyBBCCDOVSFRSFDH-UHFFFAOYSA-N
XLogP3.01
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-(4-methylphenyl)sulfonylurea (CID 2747274) is 1-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)NNC(=O)c2cc(C(C)(C)C)nn2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-(4-methylphenyl)sulfonylurea?
The InChIKey is BBCCDOVSFRSFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O4S/c1-15-5-11-18(12-6-15)34(32,33)28-22(31)26-25-21(30)19-13-20(23(2,3)4)27-29(19)14-16-7-9-17(24)10-8-16/h5-13H,14H2,1-4H3,(H,25,30)(H2,26,28,31).
What are the key properties of 1-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-(4-methylphenyl)sulfonylurea?
1-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-(4-methylphenyl)sulfonylurea has a molecular weight of 487.56 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 2747274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).