N-[4-methylsulfanyl-1-oxo-1-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]butan-2-yl]furan-2-carboxamide

C20H21N5O4S — CID 24541020

IUPACN-[4-methylsulfanyl-1-oxo-1-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]butan-2-yl]furan-2-carboxamide
SMILESCSCCC(NC(=O)c1ccco1)C(=O)NNC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C20H21N5O4S/c1-30-11-9-14(21-20(28)17-8-5-10-29-17)18(26)24-25-19(27)16-12-15(22-23-16)13-6-3-2-4-7-13/h2-8,10,12,14H,9,11H2,1H3,(H,21,28)(H,22,23)(H,24,26)(H,25,27)
InChIKeyXRLLHUULDCKFQY-UHFFFAOYSA-N
MW427.49 g/mol
LogP1.98
Rot. Bonds8

About N-[4-methylsulfanyl-1-oxo-1-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]butan-2-yl]furan-2-carboxamide

N-[4-methylsulfanyl-1-oxo-1-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]butan-2-yl]furan-2-carboxamide (PubChem CID 24541020) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is N-[4-methylsulfanyl-1-oxo-1-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]butan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-methylsulfanyl-1-oxo-1-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]butan-2-yl]furan-2-carboxamide
PubChem CID24541020
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC NameN-[4-methylsulfanyl-1-oxo-1-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]butan-2-yl]furan-2-carboxamide
SMILESCSCCC(NC(=O)c1ccco1)C(=O)NNC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C20H21N5O4S/c1-30-11-9-14(21-20(28)17-8-5-10-29-17)18(26)24-25-19(27)16-12-15(22-23-16)13-6-3-2-4-7-13/h2-8,10,12,14H,9,11H2,1H3,(H,21,28)(H,22,23)(H,24,26)(H,25,27)
InChIKeyXRLLHUULDCKFQY-UHFFFAOYSA-N
XLogP1.98
TPSA129.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-[(2R)-4-methylsulfanyl-1-oxo-1-[2-(pyridine-2-carbonyl)hydrazinyl]butan-2-yl]furan-2-carboxamide
CID 27662277
N-[4-methylsulfanyl-1-oxo-1-[2-(pyrazine-2-carbonyl)hydrazinyl]butan-2-yl]furan-2-carboxamide
CID 24618554
N-[(2S)-1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 7987573
N-[(2R)-1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 7987574
N-[(2R)-1-[2-[2-(2-fluorophenyl)sulfanylacetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 26615693
N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 110205470
N'-(3-methylsulfanylpropanoyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 18164415
N-[4-methylsulfanyl-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)butan-2-yl]furan-2-carboxamide
CID 42954275
N-[(2R)-1-[2-(furan-2-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 9476897
N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2R)-2-phenylpropyl]amino]butan-2-yl]furan-2-carboxamide
CID 31116257
N-methyl-N-[2-oxo-2-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]ethyl]furan-2-carboxamide
CID 25474956
N-[1-[[2-(diethylamino)-3-phenylpropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 43067597

Frequently Asked Questions

What is the IUPAC name of N-[4-methylsulfanyl-1-oxo-1-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]butan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[4-methylsulfanyl-1-oxo-1-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]butan-2-yl]furan-2-carboxamide (CID 24541020) is N-[4-methylsulfanyl-1-oxo-1-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]butan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[4-methylsulfanyl-1-oxo-1-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]butan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[4-methylsulfanyl-1-oxo-1-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]butan-2-yl]furan-2-carboxamide is CSCCC(NC(=O)c1ccco1)C(=O)NNC(=O)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of N-[4-methylsulfanyl-1-oxo-1-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]butan-2-yl]furan-2-carboxamide?
The InChIKey is XRLLHUULDCKFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-30-11-9-14(21-20(28)17-8-5-10-29-17)18(26)24-25-19(27)16-12-15(22-23-16)13-6-3-2-4-7-13/h2-8,10,12,14H,9,11H2,1H3,(H,21,28)(H,22,23)(H,24,26)(H,25,27).
What are the key properties of N-[4-methylsulfanyl-1-oxo-1-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]butan-2-yl]furan-2-carboxamide?
N-[4-methylsulfanyl-1-oxo-1-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]butan-2-yl]furan-2-carboxamide has a molecular weight of 427.49 g/mol, XLogP of 1.98, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methylsulfanyl-1-oxo-1-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]butan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 24541020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).