[4-[(2-butyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]phenyl]methanol

C17H22N2O3S — CID 102597124

IUPAC[4-[(2-butyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]phenyl]methanol
SMILESCCCCc1nn2c(c1S(=O)(=O)c1ccc(CO)cc1)CCC2
InChIInChI=1S/C17H22N2O3S/c1-2-3-5-15-17(16-6-4-11-19(16)18-15)23(21,22)14-9-7-13(12-20)8-10-14/h7-10,20H,2-6,11-12H2,1H3
InChIKeySAUYBEVLWLQUNE-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.50
Rot. Bonds6

About [4-[(2-butyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]phenyl]methanol

[4-[(2-butyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]phenyl]methanol (PubChem CID 102597124) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is [4-[(2-butyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[(2-butyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]phenyl]methanol
PubChem CID102597124
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name[4-[(2-butyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]phenyl]methanol
SMILESCCCCc1nn2c(c1S(=O)(=O)c1ccc(CO)cc1)CCC2
InChIInChI=1S/C17H22N2O3S/c1-2-3-5-15-17(16-6-4-11-19(16)18-15)23(21,22)14-9-7-13(12-20)8-10-14/h7-10,20H,2-6,11-12H2,1H3
InChIKeySAUYBEVLWLQUNE-UHFFFAOYSA-N
XLogP2.50
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-butyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]phenyl]methanol?
The IUPAC name of [4-[(2-butyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]phenyl]methanol (CID 102597124) is [4-[(2-butyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]phenyl]methanol.
What is the SMILES notation for [4-[(2-butyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]phenyl]methanol?
The canonical SMILES for [4-[(2-butyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]phenyl]methanol is CCCCc1nn2c(c1S(=O)(=O)c1ccc(CO)cc1)CCC2.
What is the InChIKey of [4-[(2-butyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]phenyl]methanol?
The InChIKey is SAUYBEVLWLQUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-2-3-5-15-17(16-6-4-11-19(16)18-15)23(21,22)14-9-7-13(12-20)8-10-14/h7-10,20H,2-6,11-12H2,1H3.
What are the key properties of [4-[(2-butyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]phenyl]methanol?
[4-[(2-butyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]phenyl]methanol has a molecular weight of 334.44 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-butyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]phenyl]methanol is sourced from PubChem (CID 102597124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).