N'-[2-(1,3-benzoxazol-2-yl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonohydrazide

C14H17N5O3S — CID 175097538

IUPACN'-[2-(1,3-benzoxazol-2-yl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonohydrazide
SMILESCc1n[nH]c(C)c1S(=O)(=O)NNCCc1nc2ccccc2o1
InChIInChI=1S/C14H17N5O3S/c1-9-14(10(2)18-17-9)23(20,21)19-15-8-7-13-16-11-5-3-4-6-12(11)22-13/h3-6,15,19H,7-8H2,1-2H3,(H,17,18)
InChIKeyOMZGXUQXPORGQX-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.19
Rot. Bonds6

About N'-[2-(1,3-benzoxazol-2-yl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonohydrazide

N'-[2-(1,3-benzoxazol-2-yl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonohydrazide (PubChem CID 175097538) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is N'-[2-(1,3-benzoxazol-2-yl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonohydrazide.

Molecular Properties

Compound NameN'-[2-(1,3-benzoxazol-2-yl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonohydrazide
PubChem CID175097538
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC NameN'-[2-(1,3-benzoxazol-2-yl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonohydrazide
SMILESCc1n[nH]c(C)c1S(=O)(=O)NNCCc1nc2ccccc2o1
InChIInChI=1S/C14H17N5O3S/c1-9-14(10(2)18-17-9)23(20,21)19-15-8-7-13-16-11-5-3-4-6-12(11)22-13/h3-6,15,19H,7-8H2,1-2H3,(H,17,18)
InChIKeyOMZGXUQXPORGQX-UHFFFAOYSA-N
XLogP1.19
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzoxazol-2-yl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonohydrazide?
The IUPAC name of N'-[2-(1,3-benzoxazol-2-yl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonohydrazide (CID 175097538) is N'-[2-(1,3-benzoxazol-2-yl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonohydrazide.
What is the SMILES notation for N'-[2-(1,3-benzoxazol-2-yl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonohydrazide?
The canonical SMILES for N'-[2-(1,3-benzoxazol-2-yl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonohydrazide is Cc1n[nH]c(C)c1S(=O)(=O)NNCCc1nc2ccccc2o1.
What is the InChIKey of N'-[2-(1,3-benzoxazol-2-yl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonohydrazide?
The InChIKey is OMZGXUQXPORGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-9-14(10(2)18-17-9)23(20,21)19-15-8-7-13-16-11-5-3-4-6-12(11)22-13/h3-6,15,19H,7-8H2,1-2H3,(H,17,18).
What are the key properties of N'-[2-(1,3-benzoxazol-2-yl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonohydrazide?
N'-[2-(1,3-benzoxazol-2-yl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonohydrazide has a molecular weight of 335.39 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,3-benzoxazol-2-yl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonohydrazide is sourced from PubChem (CID 175097538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).