1-(1-ethyl-4-fluoropyrazol-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C18H21FN4O3S — CID 166572760

IUPAC1-(1-ethyl-4-fluoropyrazol-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCCn1cc(F)c(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIInChI=1S/C18H21FN4O3S/c1-2-23-10-15(19)17(21-23)27(25,26)22-18(24)20-16-13-7-3-5-11(13)9-12-6-4-8-14(12)16/h9-10H,2-8H2,1H3,(H2,20,22,24)
InChIKeyORJZRYGNAGIWOS-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.53
Rot. Bonds4

About 1-(1-ethyl-4-fluoropyrazol-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-(1-ethyl-4-fluoropyrazol-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 166572760) has the molecular formula C18H21FN4O3S and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-(1-ethyl-4-fluoropyrazol-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-(1-ethyl-4-fluoropyrazol-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID166572760
Molecular FormulaC18H21FN4O3S
Molecular Weight392.46 g/mol
Exact Mass392.13
IUPAC Name1-(1-ethyl-4-fluoropyrazol-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCCn1cc(F)c(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIInChI=1S/C18H21FN4O3S/c1-2-23-10-15(19)17(21-23)27(25,26)22-18(24)20-16-13-7-3-5-11(13)9-12-6-4-8-14(12)16/h9-10H,2-8H2,1H3,(H2,20,22,24)
InChIKeyORJZRYGNAGIWOS-UHFFFAOYSA-N
XLogP2.53
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 175753214
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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-4-fluoropyrazol-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-(1-ethyl-4-fluoropyrazol-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 166572760) is 1-(1-ethyl-4-fluoropyrazol-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-(1-ethyl-4-fluoropyrazol-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-(1-ethyl-4-fluoropyrazol-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CCn1cc(F)c(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.
What is the InChIKey of 1-(1-ethyl-4-fluoropyrazol-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is ORJZRYGNAGIWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3S/c1-2-23-10-15(19)17(21-23)27(25,26)22-18(24)20-16-13-7-3-5-11(13)9-12-6-4-8-14(12)16/h9-10H,2-8H2,1H3,(H2,20,22,24).
What are the key properties of 1-(1-ethyl-4-fluoropyrazol-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-(1-ethyl-4-fluoropyrazol-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 392.46 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-4-fluoropyrazol-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 166572760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).