sodium;1-(4,5-diethyl-1-methylpyrazol-3-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;formamide;hydride

C22H35FN5NaO4S — CID 175011213

IUPACsodium;1-(4,5-diethyl-1-methylpyrazol-3-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;formamide;hydride
SMILESCCc1c(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(F)cc2C(C)C)nn(C)c1CC.NC=O.[H-].[Na+]
InChIInChI=1S/C21H31FN4O3S.CH3NO.Na.H/c1-8-15-18(9-2)26(7)24-20(15)30(28,29)25-21(27)23-19-16(12(3)4)10-14(22)11-17(19)13(5)6;2-1-3;;/h10-13H,8-9H2,1-7H3,(H2,23,25,27);1H,(H2,2,3);;/q;;+1;-1
InChIKeyHRVANRVCEPXQOI-UHFFFAOYSA-N
MW507.61 g/mol
LogP0.66
Rot. Bonds7

About sodium;1-(4,5-diethyl-1-methylpyrazol-3-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;formamide;hydride

sodium;1-(4,5-diethyl-1-methylpyrazol-3-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;formamide;hydride (PubChem CID 175011213) has the molecular formula C22H35FN5NaO4S and a molecular weight of 507.61 g/mol. Its IUPAC name is sodium;1-(4,5-diethyl-1-methylpyrazol-3-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;formamide;hydride.

Molecular Properties

Compound Namesodium;1-(4,5-diethyl-1-methylpyrazol-3-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;formamide;hydride
PubChem CID175011213
Molecular FormulaC22H35FN5NaO4S
Molecular Weight507.61 g/mol
Exact Mass507.23
IUPAC Namesodium;1-(4,5-diethyl-1-methylpyrazol-3-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;formamide;hydride
SMILESCCc1c(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(F)cc2C(C)C)nn(C)c1CC.NC=O.[H-].[Na+]
InChIInChI=1S/C21H31FN4O3S.CH3NO.Na.H/c1-8-15-18(9-2)26(7)24-20(15)30(28,29)25-21(27)23-19-16(12(3)4)10-14(22)11-17(19)13(5)6;2-1-3;;/h10-13H,8-9H2,1-7H3,(H2,23,25,27);1H,(H2,2,3);;/q;;+1;-1
InChIKeyHRVANRVCEPXQOI-UHFFFAOYSA-N
XLogP0.66
TPSA136.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;1-(4,5-diethyl-1-methylpyrazol-3-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;formamide;hydride?
The IUPAC name of sodium;1-(4,5-diethyl-1-methylpyrazol-3-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;formamide;hydride (CID 175011213) is sodium;1-(4,5-diethyl-1-methylpyrazol-3-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;formamide;hydride.
What is the SMILES notation for sodium;1-(4,5-diethyl-1-methylpyrazol-3-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;formamide;hydride?
The canonical SMILES for sodium;1-(4,5-diethyl-1-methylpyrazol-3-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;formamide;hydride is CCc1c(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(F)cc2C(C)C)nn(C)c1CC.NC=O.[H-].[Na+].
What is the InChIKey of sodium;1-(4,5-diethyl-1-methylpyrazol-3-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;formamide;hydride?
The InChIKey is HRVANRVCEPXQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O3S.CH3NO.Na.H/c1-8-15-18(9-2)26(7)24-20(15)30(28,29)25-21(27)23-19-16(12(3)4)10-14(22)11-17(19)13(5)6;2-1-3;;/h10-13H,8-9H2,1-7H3,(H2,23,25,27);1H,(H2,2,3);;/q;;+1;-1.
What are the key properties of sodium;1-(4,5-diethyl-1-methylpyrazol-3-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;formamide;hydride?
sodium;1-(4,5-diethyl-1-methylpyrazol-3-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;formamide;hydride has a molecular weight of 507.61 g/mol, XLogP of 0.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-(4,5-diethyl-1-methylpyrazol-3-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;formamide;hydride is sourced from PubChem (CID 175011213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).