N-[(2S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide

C21H29N5O4 — CID 7613435

IUPACN-[(2S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)N[C@H](C(=O)NNC(=O)Cn1nc(C)cc1C)C(C)C
InChIInChI=1S/C21H29N5O4/c1-6-30-17-10-8-7-9-16(17)20(28)22-19(13(2)3)21(29)24-23-18(27)12-26-15(5)11-14(4)25-26/h7-11,13,19H,6,12H2,1-5H3,(H,22,28)(H,23,27)(H,24,29)/t19-/m0/s1
InChIKeyFCSKAMUQHBFSDK-IBGZPJMESA-N
MW415.49 g/mol
LogP1.50
Rot. Bonds8

About N-[(2S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide

N-[(2S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide (PubChem CID 7613435) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is N-[(2S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
PubChem CID7613435
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC NameN-[(2S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)N[C@H](C(=O)NNC(=O)Cn1nc(C)cc1C)C(C)C
InChIInChI=1S/C21H29N5O4/c1-6-30-17-10-8-7-9-16(17)20(28)22-19(13(2)3)21(29)24-23-18(27)12-26-15(5)11-14(4)25-26/h7-11,13,19H,6,12H2,1-5H3,(H,22,28)(H,23,27)(H,24,29)/t19-/m0/s1
InChIKeyFCSKAMUQHBFSDK-IBGZPJMESA-N
XLogP1.50
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 46643358
2-ethoxy-N-[(2S)-3-methyl-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 2712984
2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]butan-2-yl]benzamide
CID 41272254
2-ethoxy-N-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 2599057
[(2S,3S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 7613436
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-ethoxybenzamide
CID 35525612
2-ethoxy-N-[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 9224516
N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 9295659
2-chloro-N-[3-[2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 55347041
N'-[2-(2-benzylphenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide
CID 7780034
quinolin-8-ylmethyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 16580178
N-[(2S)-1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2666159

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide?
The IUPAC name of N-[(2S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide (CID 7613435) is N-[(2S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide?
The canonical SMILES for N-[(2S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide is CCOc1ccccc1C(=O)N[C@H](C(=O)NNC(=O)Cn1nc(C)cc1C)C(C)C.
What is the InChIKey of N-[(2S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide?
The InChIKey is FCSKAMUQHBFSDK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29N5O4/c1-6-30-17-10-8-7-9-16(17)20(28)22-19(13(2)3)21(29)24-23-18(27)12-26-15(5)11-14(4)25-26/h7-11,13,19H,6,12H2,1-5H3,(H,22,28)(H,23,27)(H,24,29)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide?
N-[(2S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide has a molecular weight of 415.49 g/mol, XLogP of 1.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide is sourced from PubChem (CID 7613435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).