1-[(2S)-2-hydroxybutyl]-N,N-bis(propan-2-ylphosphanyl)pyrazole-3-sulfonamide

C13H27N3O3P2S — CID 155187954

IUPAC1-[(2S)-2-hydroxybutyl]-N,N-bis(propan-2-ylphosphanyl)pyrazole-3-sulfonamide
SMILESCC[C@H](O)Cn1ccc(S(=O)(=O)N(PC(C)C)PC(C)C)n1
InChIInChI=1S/C13H27N3O3P2S/c1-6-12(17)9-15-8-7-13(14-15)22(18,19)16(20-10(2)3)21-11(4)5/h7-8,10-12,17,20-21H,6,9H2,1-5H3/t12-/m0/s1
InChIKeyJZOOSCPOXMBKJY-LBPRGKRZSA-N
MW367.39 g/mol
LogP2.65
Rot. Bonds9

About 1-[(2S)-2-hydroxybutyl]-N,N-bis(propan-2-ylphosphanyl)pyrazole-3-sulfonamide

1-[(2S)-2-hydroxybutyl]-N,N-bis(propan-2-ylphosphanyl)pyrazole-3-sulfonamide (PubChem CID 155187954) has the molecular formula C13H27N3O3P2S and a molecular weight of 367.39 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxybutyl]-N,N-bis(propan-2-ylphosphanyl)pyrazole-3-sulfonamide.

Molecular Properties

Compound Name1-[(2S)-2-hydroxybutyl]-N,N-bis(propan-2-ylphosphanyl)pyrazole-3-sulfonamide
PubChem CID155187954
Molecular FormulaC13H27N3O3P2S
Molecular Weight367.39 g/mol
Exact Mass367.12
IUPAC Name1-[(2S)-2-hydroxybutyl]-N,N-bis(propan-2-ylphosphanyl)pyrazole-3-sulfonamide
SMILESCC[C@H](O)Cn1ccc(S(=O)(=O)N(PC(C)C)PC(C)C)n1
InChIInChI=1S/C13H27N3O3P2S/c1-6-12(17)9-15-8-7-13(14-15)22(18,19)16(20-10(2)3)21-11(4)5/h7-8,10-12,17,20-21H,6,9H2,1-5H3/t12-/m0/s1
InChIKeyJZOOSCPOXMBKJY-LBPRGKRZSA-N
XLogP2.65
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,3,3-Trifluoro-2-hydroxypropyl)pyrazole-3-sulfonamide
CID 142588003
N,N-bis(cyclopropylphosphanyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-3-sulfonamide
CID 155187962
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-methylpyrazole-3-sulfonamide
CID 113964816
N-(2-hydroxyethyl)-2-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide
CID 113964839
methyl 1-[(2R)-2-hydroxypropyl]pyrazole-3-sulfinate
CID 138532366
1-[(2R)-2-hydroxypropyl]pyrazole-3-sulfinamide
CID 138532392
1-[(2R)-2-hydroxypropyl]pyrazole-3-sulfinyl chloride
CID 138532545
1-(2-Hydroxyethyl)pyrazole-3-sulfinamide
CID 138532553
Methyl 1-(2-hydroxyethyl)pyrazole-3-sulfinate
CID 138532578
1-[(2R)-2-hydroxybutyl]pyrazole-3-sulfonamide
CID 142587923
1-(2-Hydroxybutyl)pyrazole-3-sulfinamide
CID 142587926
1-(3-Hydroxybutan-2-yl)pyrazole-3-sulfonamide
CID 142587941

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxybutyl]-N,N-bis(propan-2-ylphosphanyl)pyrazole-3-sulfonamide?
The IUPAC name of 1-[(2S)-2-hydroxybutyl]-N,N-bis(propan-2-ylphosphanyl)pyrazole-3-sulfonamide (CID 155187954) is 1-[(2S)-2-hydroxybutyl]-N,N-bis(propan-2-ylphosphanyl)pyrazole-3-sulfonamide.
What is the SMILES notation for 1-[(2S)-2-hydroxybutyl]-N,N-bis(propan-2-ylphosphanyl)pyrazole-3-sulfonamide?
The canonical SMILES for 1-[(2S)-2-hydroxybutyl]-N,N-bis(propan-2-ylphosphanyl)pyrazole-3-sulfonamide is CC[C@H](O)Cn1ccc(S(=O)(=O)N(PC(C)C)PC(C)C)n1.
What is the InChIKey of 1-[(2S)-2-hydroxybutyl]-N,N-bis(propan-2-ylphosphanyl)pyrazole-3-sulfonamide?
The InChIKey is JZOOSCPOXMBKJY-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H27N3O3P2S/c1-6-12(17)9-15-8-7-13(14-15)22(18,19)16(20-10(2)3)21-11(4)5/h7-8,10-12,17,20-21H,6,9H2,1-5H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-hydroxybutyl]-N,N-bis(propan-2-ylphosphanyl)pyrazole-3-sulfonamide?
1-[(2S)-2-hydroxybutyl]-N,N-bis(propan-2-ylphosphanyl)pyrazole-3-sulfonamide has a molecular weight of 367.39 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxybutyl]-N,N-bis(propan-2-ylphosphanyl)pyrazole-3-sulfonamide is sourced from PubChem (CID 155187954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).