1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-propylurea

C19H24ClN5O3S — CID 69089810

IUPAC1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-propylurea
SMILESCCCNC(=O)NS(=O)(=O)CCc1c(C)nn(C)c1-n1ccc2cc(Cl)ccc21
InChIInChI=1S/C19H24ClN5O3S/c1-4-9-21-19(26)23-29(27,28)11-8-16-13(2)22-24(3)18(16)25-10-7-14-12-15(20)5-6-17(14)25/h5-7,10,12H,4,8-9,11H2,1-3H3,(H2,21,23,26)
InChIKeyDIDXKWXAWAPGSF-UHFFFAOYSA-N
MW437.95 g/mol
LogP2.91
Rot. Bonds7

About 1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-propylurea

1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-propylurea (PubChem CID 69089810) has the molecular formula C19H24ClN5O3S and a molecular weight of 437.95 g/mol. Its IUPAC name is 1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-propylurea.

Molecular Properties

Compound Name1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-propylurea
PubChem CID69089810
Molecular FormulaC19H24ClN5O3S
Molecular Weight437.95 g/mol
Exact Mass437.13
IUPAC Name1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-propylurea
SMILESCCCNC(=O)NS(=O)(=O)CCc1c(C)nn(C)c1-n1ccc2cc(Cl)ccc21
InChIInChI=1S/C19H24ClN5O3S/c1-4-9-21-19(26)23-29(27,28)11-8-16-13(2)22-24(3)18(16)25-10-7-14-12-15(20)5-6-17(14)25/h5-7,10,12H,4,8-9,11H2,1-3H3,(H2,21,23,26)
InChIKeyDIDXKWXAWAPGSF-UHFFFAOYSA-N
XLogP2.91
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-propylurea?
The IUPAC name of 1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-propylurea (CID 69089810) is 1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-propylurea.
What is the SMILES notation for 1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-propylurea?
The canonical SMILES for 1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-propylurea is CCCNC(=O)NS(=O)(=O)CCc1c(C)nn(C)c1-n1ccc2cc(Cl)ccc21.
What is the InChIKey of 1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-propylurea?
The InChIKey is DIDXKWXAWAPGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O3S/c1-4-9-21-19(26)23-29(27,28)11-8-16-13(2)22-24(3)18(16)25-10-7-14-12-15(20)5-6-17(14)25/h5-7,10,12H,4,8-9,11H2,1-3H3,(H2,21,23,26).
What are the key properties of 1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-propylurea?
1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-propylurea has a molecular weight of 437.95 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-propylurea is sourced from PubChem (CID 69089810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).