2-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide

C18H21BrN4OS — CID 22235744

IUPAC2-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide
SMILESCc1nn(-c2ccccc2)c(SC(CC(C)C)C(=O)NCC#N)c1Br
InChIInChI=1S/C18H21BrN4OS/c1-12(2)11-15(17(24)21-10-9-20)25-18-16(19)13(3)22-23(18)14-7-5-4-6-8-14/h4-8,12,15H,10-11H2,1-3H3,(H,21,24)
InChIKeyNIZIDPLOCJRQTC-UHFFFAOYSA-N
MW421.36 g/mol
LogP4.09
Rot. Bonds7

About 2-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide

2-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide (PubChem CID 22235744) has the molecular formula C18H21BrN4OS and a molecular weight of 421.36 g/mol. Its IUPAC name is 2-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide.

Molecular Properties

Compound Name2-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide
PubChem CID22235744
Molecular FormulaC18H21BrN4OS
Molecular Weight421.36 g/mol
Exact Mass420.06
IUPAC Name2-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide
SMILESCc1nn(-c2ccccc2)c(SC(CC(C)C)C(=O)NCC#N)c1Br
InChIInChI=1S/C18H21BrN4OS/c1-12(2)11-15(17(24)21-10-9-20)25-18-16(19)13(3)22-23(18)14-7-5-4-6-8-14/h4-8,12,15H,10-11H2,1-3H3,(H,21,24)
InChIKeyNIZIDPLOCJRQTC-UHFFFAOYSA-N
XLogP4.09
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[(benzylamino)methyl]phenyl]phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide
CID 22236122
N-(cyanomethyl)-4-methyl-2-phenylpentanamide
CID 173145638
N-[[4-[4-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]sulfanylphenyl]phenyl]methyl]carbamate
CID 22235913
3-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylbutan-2-ol
CID 107772346
2-(4-chlorophenyl)sulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 16575388
2-(4-bromo-3-methylpyrazol-1-yl)-N-(4-cyano-1-phenylpyrazol-5-yl)propanamide
CID 19533516
2-amino-N-(cyanomethyl)-2-phenylacetamide
CID 61253687
N-(cyanomethyl)-2-[4-(3-fluorophenyl)-3-methoxyphenyl]sulfanyl-4-methylpentanamide
CID 87961169
(2R)-2-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-N-ethylpropanamide
CID 9470539
2-anilino-N-(cyanomethyl)propanamide
CID 23467229
3,5-dimethyl-N-(4-methylpentyl)-1-phenylpyrazole-4-carboxamide
CID 33076349
2-(4-bromo-5-methylpyrazol-1-yl)-N-(4-cyano-1-phenylpyrazol-5-yl)propanamide
CID 19535569

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide?
The IUPAC name of 2-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide (CID 22235744) is 2-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide.
What is the SMILES notation for 2-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide?
The canonical SMILES for 2-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide is Cc1nn(-c2ccccc2)c(SC(CC(C)C)C(=O)NCC#N)c1Br.
What is the InChIKey of 2-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide?
The InChIKey is NIZIDPLOCJRQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4OS/c1-12(2)11-15(17(24)21-10-9-20)25-18-16(19)13(3)22-23(18)14-7-5-4-6-8-14/h4-8,12,15H,10-11H2,1-3H3,(H,21,24).
What are the key properties of 2-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide?
2-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide has a molecular weight of 421.36 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide is sourced from PubChem (CID 22235744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).