[1-[2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea

C20H27N5O3 — CID 42905279

IUPAC[1-[2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
SMILESCCC(C)C(NC(N)=O)C(=O)NNC(=O)c1ccc(-n2c(C)ccc2C)cc1
InChIInChI=1S/C20H27N5O3/c1-5-12(2)17(22-20(21)28)19(27)24-23-18(26)15-8-10-16(11-9-15)25-13(3)6-7-14(25)4/h6-12,17H,5H2,1-4H3,(H,23,26)(H,24,27)(H3,21,22,28)
InChIKeyZVRDKOJDKONLJI-UHFFFAOYSA-N
MW385.47 g/mol
LogP1.94
Rot. Bonds6

About [1-[2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea

[1-[2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea (PubChem CID 42905279) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is [1-[2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea.

Molecular Properties

Compound Name[1-[2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
PubChem CID42905279
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name[1-[2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
SMILESCCC(C)C(NC(N)=O)C(=O)NNC(=O)c1ccc(-n2c(C)ccc2C)cc1
InChIInChI=1S/C20H27N5O3/c1-5-12(2)17(22-20(21)28)19(27)24-23-18(26)15-8-10-16(11-9-15)25-13(3)6-7-14(25)4/h6-12,17H,5H2,1-4H3,(H,23,26)(H,24,27)(H3,21,22,28)
InChIKeyZVRDKOJDKONLJI-UHFFFAOYSA-N
XLogP1.94
TPSA118.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[2-(4-tert-butylbenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 24634948
[(2S,3S)-1-[2-(4-fluorobenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 9037878
[3-methyl-1-[2-[4-(3-methylbutoxy)benzoyl]hydrazinyl]-1-oxopentan-2-yl]urea
CID 24637501
4-(2,5-dimethylpyrrol-1-yl)-N-propan-2-ylbenzamide
CID 41360035
N-[(2S,3S)-1-[2-(4-chlorobenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 7613124
N-[1-[2-(4-fluorobenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 78512632
[(2S,3S)-3-methyl-1-oxo-1-[2-(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]pentan-2-yl]urea
CID 18774750
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 17260334
[(2S,3S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 7613436
4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]benzamide
CID 24640883
[(2R,3S)-3-methyl-1-[2-[(2-methylphenyl)carbamothioyl]hydrazinyl]-1-oxopentan-2-yl]urea
CID 7775008
[(2S,3S)-1-[2-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 9425353

Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea?
The IUPAC name of [1-[2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea (CID 42905279) is [1-[2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea.
What is the SMILES notation for [1-[2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea?
The canonical SMILES for [1-[2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea is CCC(C)C(NC(N)=O)C(=O)NNC(=O)c1ccc(-n2c(C)ccc2C)cc1.
What is the InChIKey of [1-[2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea?
The InChIKey is ZVRDKOJDKONLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-5-12(2)17(22-20(21)28)19(27)24-23-18(26)15-8-10-16(11-9-15)25-13(3)6-7-14(25)4/h6-12,17H,5H2,1-4H3,(H,23,26)(H,24,27)(H3,21,22,28).
What are the key properties of [1-[2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea?
[1-[2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea has a molecular weight of 385.47 g/mol, XLogP of 1.94, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea is sourced from PubChem (CID 42905279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).