N'-(benzenesulfonyl)-5-tert-butyl-1H-pyrazole-3-carbohydrazide

C14H18N4O3S — CID 2727218

IUPACN'-(benzenesulfonyl)-5-tert-butyl-1H-pyrazole-3-carbohydrazide
SMILESCC(C)(C)c1cc(C(=O)NNS(=O)(=O)c2ccccc2)n[nH]1
InChIInChI=1S/C14H18N4O3S/c1-14(2,3)12-9-11(15-16-12)13(19)17-18-22(20,21)10-7-5-4-6-8-10/h4-9,18H,1-3H3,(H,15,16)(H,17,19)
InChIKeyPHDDHQKIOISASW-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.33
Rot. Bonds4

About N'-(benzenesulfonyl)-5-tert-butyl-1H-pyrazole-3-carbohydrazide

N'-(benzenesulfonyl)-5-tert-butyl-1H-pyrazole-3-carbohydrazide (PubChem CID 2727218) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is N'-(benzenesulfonyl)-5-tert-butyl-1H-pyrazole-3-carbohydrazide.

Molecular Properties

Compound NameN'-(benzenesulfonyl)-5-tert-butyl-1H-pyrazole-3-carbohydrazide
PubChem CID2727218
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC NameN'-(benzenesulfonyl)-5-tert-butyl-1H-pyrazole-3-carbohydrazide
SMILESCC(C)(C)c1cc(C(=O)NNS(=O)(=O)c2ccccc2)n[nH]1
InChIInChI=1S/C14H18N4O3S/c1-14(2,3)12-9-11(15-16-12)13(19)17-18-22(20,21)10-7-5-4-6-8-10/h4-9,18H,1-3H3,(H,15,16)(H,17,19)
InChIKeyPHDDHQKIOISASW-UHFFFAOYSA-N
XLogP1.33
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(benzenesulfonyl)-5-tert-butyl-1H-pyrazole-3-carbohydrazide?
The IUPAC name of N'-(benzenesulfonyl)-5-tert-butyl-1H-pyrazole-3-carbohydrazide (CID 2727218) is N'-(benzenesulfonyl)-5-tert-butyl-1H-pyrazole-3-carbohydrazide.
What is the SMILES notation for N'-(benzenesulfonyl)-5-tert-butyl-1H-pyrazole-3-carbohydrazide?
The canonical SMILES for N'-(benzenesulfonyl)-5-tert-butyl-1H-pyrazole-3-carbohydrazide is CC(C)(C)c1cc(C(=O)NNS(=O)(=O)c2ccccc2)n[nH]1.
What is the InChIKey of N'-(benzenesulfonyl)-5-tert-butyl-1H-pyrazole-3-carbohydrazide?
The InChIKey is PHDDHQKIOISASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-14(2,3)12-9-11(15-16-12)13(19)17-18-22(20,21)10-7-5-4-6-8-10/h4-9,18H,1-3H3,(H,15,16)(H,17,19).
What are the key properties of N'-(benzenesulfonyl)-5-tert-butyl-1H-pyrazole-3-carbohydrazide?
N'-(benzenesulfonyl)-5-tert-butyl-1H-pyrazole-3-carbohydrazide has a molecular weight of 322.39 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenesulfonyl)-5-tert-butyl-1H-pyrazole-3-carbohydrazide is sourced from PubChem (CID 2727218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).