1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-(2-hydroxypropyl)pyrazol-3-yl]sulfinylurea

C19H27FN4O3S — CID 142587922

IUPAC1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-(2-hydroxypropyl)pyrazol-3-yl]sulfinylurea
SMILESCC(O)Cn1ccc(S(=O)NC(=O)Nc2c(C(C)C)cc(F)cc2C(C)C)n1
InChIInChI=1S/C19H27FN4O3S/c1-11(2)15-8-14(20)9-16(12(3)4)18(15)21-19(26)23-28(27)17-6-7-24(22-17)10-13(5)25/h6-9,11-13,25H,10H2,1-5H3,(H2,21,23,26)
InChIKeyAIHHFHKDVOVATI-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.49
Rot. Bonds7

About 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-(2-hydroxypropyl)pyrazol-3-yl]sulfinylurea

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-(2-hydroxypropyl)pyrazol-3-yl]sulfinylurea (PubChem CID 142587922) has the molecular formula C19H27FN4O3S and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-(2-hydroxypropyl)pyrazol-3-yl]sulfinylurea.

Molecular Properties

Compound Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-(2-hydroxypropyl)pyrazol-3-yl]sulfinylurea
PubChem CID142587922
Molecular FormulaC19H27FN4O3S
Molecular Weight410.52 g/mol
Exact Mass410.18
IUPAC Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-(2-hydroxypropyl)pyrazol-3-yl]sulfinylurea
SMILESCC(O)Cn1ccc(S(=O)NC(=O)Nc2c(C(C)C)cc(F)cc2C(C)C)n1
InChIInChI=1S/C19H27FN4O3S/c1-11(2)15-8-14(20)9-16(12(3)4)18(15)21-19(26)23-28(27)17-6-7-24(22-17)10-13(5)25/h6-9,11-13,25H,10H2,1-5H3,(H2,21,23,26)
InChIKeyAIHHFHKDVOVATI-UHFFFAOYSA-N
XLogP3.49
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-(2-hydroxypropyl)pyrazol-3-yl]sulfinylurea?
The IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-(2-hydroxypropyl)pyrazol-3-yl]sulfinylurea (CID 142587922) is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-(2-hydroxypropyl)pyrazol-3-yl]sulfinylurea.
What is the SMILES notation for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-(2-hydroxypropyl)pyrazol-3-yl]sulfinylurea?
The canonical SMILES for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-(2-hydroxypropyl)pyrazol-3-yl]sulfinylurea is CC(O)Cn1ccc(S(=O)NC(=O)Nc2c(C(C)C)cc(F)cc2C(C)C)n1.
What is the InChIKey of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-(2-hydroxypropyl)pyrazol-3-yl]sulfinylurea?
The InChIKey is AIHHFHKDVOVATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O3S/c1-11(2)15-8-14(20)9-16(12(3)4)18(15)21-19(26)23-28(27)17-6-7-24(22-17)10-13(5)25/h6-9,11-13,25H,10H2,1-5H3,(H2,21,23,26).
What are the key properties of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-(2-hydroxypropyl)pyrazol-3-yl]sulfinylurea?
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-(2-hydroxypropyl)pyrazol-3-yl]sulfinylurea has a molecular weight of 410.52 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-(2-hydroxypropyl)pyrazol-3-yl]sulfinylurea is sourced from PubChem (CID 142587922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).