N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]azetidine-1-carbohydrazide

C16H13ClF2N4O3 — CID 121381929

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]azetidine-1-carbohydrazide
SMILESNN(C(=O)N1CCC1)c1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C16H13ClF2N4O3/c17-11-7-13-12(25-16(18,19)26-13)6-10(11)9-2-3-14(21-8-9)23(20)15(24)22-4-1-5-22/h2-3,6-8H,1,4-5,20H2
InChIKeyPNYAYNCTBWMGIH-UHFFFAOYSA-N
MW382.75 g/mol
LogP3.23
Rot. Bonds2

About N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]azetidine-1-carbohydrazide

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]azetidine-1-carbohydrazide (PubChem CID 121381929) has the molecular formula C16H13ClF2N4O3 and a molecular weight of 382.75 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]azetidine-1-carbohydrazide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]azetidine-1-carbohydrazide
PubChem CID121381929
Molecular FormulaC16H13ClF2N4O3
Molecular Weight382.75 g/mol
Exact Mass382.06
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]azetidine-1-carbohydrazide
SMILESNN(C(=O)N1CCC1)c1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C16H13ClF2N4O3/c17-11-7-13-12(25-16(18,19)26-13)6-10(11)9-2-3-14(21-8-9)23(20)15(24)22-4-1-5-22/h2-3,6-8H,1,4-5,20H2
InChIKeyPNYAYNCTBWMGIH-UHFFFAOYSA-N
XLogP3.23
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.75
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]azetidine-1-carbohydrazide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]azetidine-1-carbohydrazide (CID 121381929) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]azetidine-1-carbohydrazide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]azetidine-1-carbohydrazide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]azetidine-1-carbohydrazide is NN(C(=O)N1CCC1)c1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]azetidine-1-carbohydrazide?
The InChIKey is PNYAYNCTBWMGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2N4O3/c17-11-7-13-12(25-16(18,19)26-13)6-10(11)9-2-3-14(21-8-9)23(20)15(24)22-4-1-5-22/h2-3,6-8H,1,4-5,20H2.
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]azetidine-1-carbohydrazide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]azetidine-1-carbohydrazide has a molecular weight of 382.75 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]azetidine-1-carbohydrazide is sourced from PubChem (CID 121381929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).