(2S)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(4-ethoxyphenoxy)propanehydrazide

C22H32N4O4 — CID 9088700

IUPAC(2S)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(4-ethoxyphenoxy)propanehydrazide
SMILESCCOc1ccc(O[C@@H](C)C(=O)NNC(=O)Cc2c(C)nn(CC(C)C)c2C)cc1
InChIInChI=1S/C22H32N4O4/c1-7-29-18-8-10-19(11-9-18)30-17(6)22(28)24-23-21(27)12-20-15(4)25-26(16(20)5)13-14(2)3/h8-11,14,17H,7,12-13H2,1-6H3,(H,23,27)(H,24,28)/t17-/m0/s1
InChIKeyPTOBTXCEXXBFDN-KRWDZBQOSA-N
MW416.52 g/mol
LogP2.71
Rot. Bonds9

About (2S)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(4-ethoxyphenoxy)propanehydrazide

(2S)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(4-ethoxyphenoxy)propanehydrazide (PubChem CID 9088700) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is (2S)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(4-ethoxyphenoxy)propanehydrazide.

Molecular Properties

Compound Name(2S)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(4-ethoxyphenoxy)propanehydrazide
PubChem CID9088700
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name(2S)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(4-ethoxyphenoxy)propanehydrazide
SMILESCCOc1ccc(O[C@@H](C)C(=O)NNC(=O)Cc2c(C)nn(CC(C)C)c2C)cc1
InChIInChI=1S/C22H32N4O4/c1-7-29-18-8-10-19(11-9-18)30-17(6)22(28)24-23-21(27)12-20-15(4)25-26(16(20)5)13-14(2)3/h8-11,14,17H,7,12-13H2,1-6H3,(H,23,27)(H,24,28)/t17-/m0/s1
InChIKeyPTOBTXCEXXBFDN-KRWDZBQOSA-N
XLogP2.71
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenoxy)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]propanehydrazide
CID 46656899
N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(2-fluorophenoxy)propanehydrazide
CID 46653893
N'-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-4-ethoxybenzohydrazide
CID 9086483
2-(4-ethoxyphenoxy)-N'-[2-(2-methylphenyl)acetyl]propanehydrazide
CID 78727477
(2R)-2-(4-ethoxyphenoxy)-N'-[2-(2-methylphenyl)acetyl]propanehydrazide
CID 8573981
(2S)-2-(4-fluorophenoxy)-N'-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]propanehydrazide
CID 51959268
N'-(2-butylsulfanylacetyl)-2-(4-ethoxyphenoxy)propanehydrazide
CID 43060076
(2S,3S)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 119193935
2-(4-propoxyphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425490
N'-[2-(4-ethoxyphenoxy)propanoyl]-2-phenoxypropanehydrazide
CID 42908805
(2S)-2-(4-ethoxyphenoxy)-N'-(2-naphthalen-1-ylacetyl)propanehydrazide
CID 8960553
2-[3-[2-[2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]sulfanylacetamide
CID 43056945

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(4-ethoxyphenoxy)propanehydrazide?
The IUPAC name of (2S)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(4-ethoxyphenoxy)propanehydrazide (CID 9088700) is (2S)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(4-ethoxyphenoxy)propanehydrazide.
What is the SMILES notation for (2S)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(4-ethoxyphenoxy)propanehydrazide?
The canonical SMILES for (2S)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(4-ethoxyphenoxy)propanehydrazide is CCOc1ccc(O[C@@H](C)C(=O)NNC(=O)Cc2c(C)nn(CC(C)C)c2C)cc1.
What is the InChIKey of (2S)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(4-ethoxyphenoxy)propanehydrazide?
The InChIKey is PTOBTXCEXXBFDN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-7-29-18-8-10-19(11-9-18)30-17(6)22(28)24-23-21(27)12-20-15(4)25-26(16(20)5)13-14(2)3/h8-11,14,17H,7,12-13H2,1-6H3,(H,23,27)(H,24,28)/t17-/m0/s1.
What are the key properties of (2S)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(4-ethoxyphenoxy)propanehydrazide?
(2S)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(4-ethoxyphenoxy)propanehydrazide has a molecular weight of 416.52 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(4-ethoxyphenoxy)propanehydrazide is sourced from PubChem (CID 9088700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).