4-[4-[[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]oxymethyl]-2-pyridinyl]-2-methylbenzohydrazide

C20H21F2N5O2 — CID 170055048

IUPAC4-[4-[[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]oxymethyl]-2-pyridinyl]-2-methylbenzohydrazide
SMILESCc1cc(-c2cc(COc3cc(C(C)(F)F)nn3C)ccn2)ccc1C(=O)NN
InChIInChI=1S/C20H21F2N5O2/c1-12-8-14(4-5-15(12)19(28)25-23)16-9-13(6-7-24-16)11-29-18-10-17(20(2,21)22)26-27(18)3/h4-10H,11,23H2,1-3H3,(H,25,28)
InChIKeyVZHPQGRQHIOMER-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.08
Rot. Bonds6

About 4-[4-[[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]oxymethyl]-2-pyridinyl]-2-methylbenzohydrazide

4-[4-[[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]oxymethyl]-2-pyridinyl]-2-methylbenzohydrazide (PubChem CID 170055048) has the molecular formula C20H21F2N5O2 and a molecular weight of 401.42 g/mol. Its IUPAC name is 4-[4-[[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]oxymethyl]-2-pyridinyl]-2-methylbenzohydrazide.

Molecular Properties

Compound Name4-[4-[[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]oxymethyl]-2-pyridinyl]-2-methylbenzohydrazide
PubChem CID170055048
Molecular FormulaC20H21F2N5O2
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name4-[4-[[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]oxymethyl]-2-pyridinyl]-2-methylbenzohydrazide
SMILESCc1cc(-c2cc(COc3cc(C(C)(F)F)nn3C)ccn2)ccc1C(=O)NN
InChIInChI=1S/C20H21F2N5O2/c1-12-8-14(4-5-15(12)19(28)25-23)16-9-13(6-7-24-16)11-29-18-10-17(20(2,21)22)26-27(18)3/h4-10H,11,23H2,1-3H3,(H,25,28)
InChIKeyVZHPQGRQHIOMER-UHFFFAOYSA-N
XLogP3.08
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[4-[[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]oxymethyl]-2-pyridinyl]-2-methylbenzohydrazide?
The IUPAC name of 4-[4-[[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]oxymethyl]-2-pyridinyl]-2-methylbenzohydrazide (CID 170055048) is 4-[4-[[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]oxymethyl]-2-pyridinyl]-2-methylbenzohydrazide.
What is the SMILES notation for 4-[4-[[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]oxymethyl]-2-pyridinyl]-2-methylbenzohydrazide?
The canonical SMILES for 4-[4-[[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]oxymethyl]-2-pyridinyl]-2-methylbenzohydrazide is Cc1cc(-c2cc(COc3cc(C(C)(F)F)nn3C)ccn2)ccc1C(=O)NN.
What is the InChIKey of 4-[4-[[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]oxymethyl]-2-pyridinyl]-2-methylbenzohydrazide?
The InChIKey is VZHPQGRQHIOMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O2/c1-12-8-14(4-5-15(12)19(28)25-23)16-9-13(6-7-24-16)11-29-18-10-17(20(2,21)22)26-27(18)3/h4-10H,11,23H2,1-3H3,(H,25,28).
What are the key properties of 4-[4-[[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]oxymethyl]-2-pyridinyl]-2-methylbenzohydrazide?
4-[4-[[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]oxymethyl]-2-pyridinyl]-2-methylbenzohydrazide has a molecular weight of 401.42 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]oxymethyl]-2-pyridinyl]-2-methylbenzohydrazide is sourced from PubChem (CID 170055048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).