methyl 3-[(5-bromo-2-pyrazol-1-ylphenyl)carbamoylamino]-2-methylpropanoate

C15H17BrN4O3 — CID 167971361

IUPACmethyl 3-[(5-bromo-2-pyrazol-1-ylphenyl)carbamoylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CNC(=O)Nc1cc(Br)ccc1-n1cccn1
InChIInChI=1S/C15H17BrN4O3/c1-10(14(21)23-2)9-17-15(22)19-12-8-11(16)4-5-13(12)20-7-3-6-18-20/h3-8,10H,9H2,1-2H3,(H2,17,19,22)
InChIKeyANFPAYZJOCQUIJ-UHFFFAOYSA-N
MW381.23 g/mol
LogP2.57
Rot. Bonds5

About methyl 3-[(5-bromo-2-pyrazol-1-ylphenyl)carbamoylamino]-2-methylpropanoate

methyl 3-[(5-bromo-2-pyrazol-1-ylphenyl)carbamoylamino]-2-methylpropanoate (PubChem CID 167971361) has the molecular formula C15H17BrN4O3 and a molecular weight of 381.23 g/mol. Its IUPAC name is methyl 3-[(5-bromo-2-pyrazol-1-ylphenyl)carbamoylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-2-pyrazol-1-ylphenyl)carbamoylamino]-2-methylpropanoate
PubChem CID167971361
Molecular FormulaC15H17BrN4O3
Molecular Weight381.23 g/mol
Exact Mass380.05
IUPAC Namemethyl 3-[(5-bromo-2-pyrazol-1-ylphenyl)carbamoylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CNC(=O)Nc1cc(Br)ccc1-n1cccn1
InChIInChI=1S/C15H17BrN4O3/c1-10(14(21)23-2)9-17-15(22)19-12-8-11(16)4-5-13(12)20-7-3-6-18-20/h3-8,10H,9H2,1-2H3,(H2,17,19,22)
InChIKeyANFPAYZJOCQUIJ-UHFFFAOYSA-N
XLogP2.57
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-pyrazol-1-ylphenyl)-3-(ethylamino)-2-methylpropanamide
CID 62852915
1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(2-pyrazol-1-ylphenyl)urea
CID 55740997
2-amino-N-(5-chloro-2-pyrazol-1-ylphenyl)-3-methoxypropanamide
CID 81082949
(2S)-2-amino-N-(5-chloro-2-pyrazol-1-ylphenyl)-3-methylbutanamide
CID 61179959
(2S)-N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbutanamide
CID 94413580
methyl (2R)-3-(2-amino-5-bromoanilino)-2-methylpropanoate
CID 129386301
3-[(5-bromo-2-iodophenyl)carbamoylamino]-2-methylpropanoic acid
CID 114260835
ethyl N-(5-chloro-2-pyrazol-1-ylphenyl)carbamate
CID 61062622
(2S,3S)-2-amino-3-methyl-N-(2-pyrazol-1-ylphenyl)pentanamide
CID 61178018
4-amino-N-(5-chloro-2-pyrazol-1-ylphenyl)-3-methoxybutanamide
CID 103154914
1-[(4-methoxyphenyl)methyl]-3-(2-pyrazol-1-ylphenyl)urea
CID 47040896
1-(5-fluoro-2-pyrazol-1-ylphenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea
CID 111424921

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-2-pyrazol-1-ylphenyl)carbamoylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(5-bromo-2-pyrazol-1-ylphenyl)carbamoylamino]-2-methylpropanoate (CID 167971361) is methyl 3-[(5-bromo-2-pyrazol-1-ylphenyl)carbamoylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(5-bromo-2-pyrazol-1-ylphenyl)carbamoylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(5-bromo-2-pyrazol-1-ylphenyl)carbamoylamino]-2-methylpropanoate is COC(=O)C(C)CNC(=O)Nc1cc(Br)ccc1-n1cccn1.
What is the InChIKey of methyl 3-[(5-bromo-2-pyrazol-1-ylphenyl)carbamoylamino]-2-methylpropanoate?
The InChIKey is ANFPAYZJOCQUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O3/c1-10(14(21)23-2)9-17-15(22)19-12-8-11(16)4-5-13(12)20-7-3-6-18-20/h3-8,10H,9H2,1-2H3,(H2,17,19,22).
What are the key properties of methyl 3-[(5-bromo-2-pyrazol-1-ylphenyl)carbamoylamino]-2-methylpropanoate?
methyl 3-[(5-bromo-2-pyrazol-1-ylphenyl)carbamoylamino]-2-methylpropanoate has a molecular weight of 381.23 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-2-pyrazol-1-ylphenyl)carbamoylamino]-2-methylpropanoate is sourced from PubChem (CID 167971361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).