methyl 5-[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]pentanoate

C16H18BrN3O3 — CID 60591032

IUPACmethyl 5-[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]pentanoate
SMILESCOC(=O)CCCCNC(=O)c1[nH]nc(-c2ccccc2)c1Br
InChIInChI=1S/C16H18BrN3O3/c1-23-12(21)9-5-6-10-18-16(22)15-13(17)14(19-20-15)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3,(H,18,22)(H,19,20)
InChIKeyFTHBPPSJTYMLMA-UHFFFAOYSA-N
MW380.24 g/mol
LogP2.91
Rot. Bonds7

About methyl 5-[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]pentanoate

methyl 5-[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]pentanoate (PubChem CID 60591032) has the molecular formula C16H18BrN3O3 and a molecular weight of 380.24 g/mol. Its IUPAC name is methyl 5-[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]pentanoate
PubChem CID60591032
Molecular FormulaC16H18BrN3O3
Molecular Weight380.24 g/mol
Exact Mass379.05
IUPAC Namemethyl 5-[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]pentanoate
SMILESCOC(=O)CCCCNC(=O)c1[nH]nc(-c2ccccc2)c1Br
InChIInChI=1S/C16H18BrN3O3/c1-23-12(21)9-5-6-10-18-16(22)15-13(17)14(19-20-15)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3,(H,18,22)(H,19,20)
InChIKeyFTHBPPSJTYMLMA-UHFFFAOYSA-N
XLogP2.91
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]pentanoate with MolForge

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Related Compounds

4-bromo-N-[(2R)-2-(ethylamino)propyl]-3-phenyl-1H-pyrazole-5-carboxamide;hydrochloride
CID 120650090
methyl 7-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]heptanoate
CID 47061209
methyl 4-benzamidobutanoate
CID 13197711
methyl 5-[[2-(benzylamino)benzoyl]amino]pentanoate
CID 75436256
methyl 5-[(5-methyl-1H-pyrazole-3-carbonyl)amino]pentanoate
CID 86848865
methyl 6-[(2-bromopyridine-3-carbonyl)amino]hexanoate
CID 113255495
N-[3-(1,3-dihydroisoindol-2-yl)propyl]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 46963375
methyl 6-[(3-methyl-4-phenylbenzoyl)amino]hexanoate
CID 66690331
4-bromo-N-[4-(methanesulfonamido)phenyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 60590416
2-[(4-methoxy-4-oxobutyl)carbamoyl]benzoic acid
CID 60662850
methyl 6-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]hexanoate
CID 43623233
methyl 6-(2H-triazole-4-carbonylamino)hexanoate
CID 47336093

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]pentanoate?
The IUPAC name of methyl 5-[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]pentanoate (CID 60591032) is methyl 5-[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]pentanoate.
What is the SMILES notation for methyl 5-[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]pentanoate?
The canonical SMILES for methyl 5-[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]pentanoate is COC(=O)CCCCNC(=O)c1[nH]nc(-c2ccccc2)c1Br.
What is the InChIKey of methyl 5-[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]pentanoate?
The InChIKey is FTHBPPSJTYMLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3/c1-23-12(21)9-5-6-10-18-16(22)15-13(17)14(19-20-15)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3,(H,18,22)(H,19,20).
What are the key properties of methyl 5-[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]pentanoate?
methyl 5-[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]pentanoate has a molecular weight of 380.24 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]pentanoate is sourced from PubChem (CID 60591032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).